Molecule

ID:67198

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-4-2-6(9)5(3-8-4)7(10)11/h2-3H,1H3,(H,8,9)(H,10,11)
InChIKey
AOJLDZLRTUWFFY-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(O)c(cn1)C(=O)O
Isomeric Smiles
C(=O)(c1c(cc(nc1)C)O)O
Calculated Properties
JChem
Acid pKa
1.7928632
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.0830731
LogD (pH = 7.4)
-2.4730215
Log P
0.1498084
Molar Refractivity
37.7297
Polarizability
14.209699
Polar Surface Area
70.42
Rotatable Bonds
1
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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