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Molecule record

penicillin g

C16H18N2O4S

334.40 g/mol

2D structure for penicillin g

Molecular properties

Formula
C16H18N2O4S
Molar mass
334.40 g·mol−1
Exact mass
334.0987 Da
9
2
5
112.00 Ų
1.8 (PubChem computed XLogP3-AA descriptor)
CAS
61-33-6
PubChem CID
5904

Interactions

Polarity
Often polar; exact polarity depends on size, substitution, and ionization state.
Acid-base behavior
Review ionizable groups and pKa data where available; ChemForge does not infer definitive acid-base state from identity alone.
Intermolecular forces
Assess dispersion, dipole interactions, hydrogen bonding, and ionic character from the functional groups shown.

Functional groups

Alcohol
Alkene
Amine
Aromatic ring
Carboxylic acid
Phenol

Physical properties

PropertyValueConditionsSource
Logp1.8PubChem computed XLogP3-AA descriptorPubChem(link only)

Common names and synonyms

  • 61-33-6
  • Bencilpenicilina
  • Benzyl penicillin
  • Benzylpenicillin
  • Benzylpenicilline
  • Benzylpenicillinic acid
  • Benzylpenicillinum
  • Cilloral
Show all 22 synonyms
  • Cilopen
  • Cosmopen
  • Dropcillin
  • Free penicillin G
  • Free penicillin II
  • Gelacillin
  • Liquacillin
  • Penicillin, (phenylmethyl)-
  • Pharmacillin
  • Phenylacetamidopenicillanic acid
  • Pradupen
  • Specilline G
  • bensylpenicillin
  • benzyl benicillin

Structure identifiers

Canonical SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
Isomeric SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C
InChI
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1
InChIKey
JGSARLDLIJGVTE-MBNYWOFBSA-N
PubChem CID
5904

Spectroscopy

Tabs appear only for spectra stored with clear provenance.

Open library

IR spectrum

ChemArche Original Educational Content(redistributable)

Simulated FTIR trace

Predicted FTIR / %T

4 cm-1 resolution / deterministic instrument profile

Hover for cursor
4000350030002500200015001000500100500wavenumber (cm−1)transmittance (%)

Peak assignments

3350 cm−1broad O-H (simulated)
3000 cm−1broad acid O-H (simulated)
1710 cm−1C=O acid (simulated)
1645 cm−1C=C alkene (simulated)
3030 cm−1aromatic C-H (simulated)
1600 cm−1aromatic C=C (simulated)
2960 cm−1sp3 C-H (simulated)

Simulated NMR

On-demand educational prediction for penicillin g; not experimental data.

Simulated EI mass spectrum

On-demand educational fragmentation for penicillin g; not experimental data.

Sources

Molecule identity

Retrieved 8/7/2026. Reuse status is summarized by the badge; open the source for full details.

PubChem(link only)

simulated IR

ChemForge original educational simulation.

ChemArche Original Educational Content(redistributable)
Open source record