Molecule

ID:77983

General Information
Structure
MolImage
Molecular Formula
C₈H₇NO₃
Molecular Mass
165.14608
Exact Mass
165.04259309
Charge
0
InChI
InChI=1S/C8H7NO3/c1-12-8(11)7-4-2-3-6(5-10)9-7/h2-5H,1H3
InChIKey
CERBENZCBVYKEF-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cccc(n1)C=O
Isomeric Smiles
n1c(cccc1C(=O)OC)C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.3319391
LogD (pH = 7.4)
1.331946
Log P
1.3319461
Molar Refractivity
41.7532
Polarizability
15.812193
Polar Surface Area
56.26
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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