Molecule

ID:118

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
InChIKey
WUBBRNOQWQTFEX-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)O)C(=O)O
Isomeric Smiles
Oc1c(ccc(N)c1)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.23
LogD (pH = 5.5)
-0.86
Log P
0.83
Rotatable Bonds
1
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.68
Polar Surface Area
83.55
Polarizability
14.30
Molar Refractivity
40.00
LOG S
-0.92
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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