Molecule
ID:39800
General Information
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2-3,8H,1H3,(H,10,11)
InChIKey
VVIPTQFODJDSQU-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c[nH]c(c1)C(=O)O
Isomeric Smiles
c1(cc([nH]c1)C(=O)O)C(=O)C
Calculated Properties
JChem
Acid pKa
3.594977
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.7118402
LogD (pH = 7.4)
-3.1563869
Log P
0.18836148
Molar Refractivity
38.3533
Polarizability
14.192598
Polar Surface Area
70.16
Rotatable Bonds
2
Lipinski's Rule of Five
true
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
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Molecule Details
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References
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Bioactivity
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