Molecule

ID:24767

General Information
Structure
MolImage
Molecular Formula
C₆H₇NO₃
Molecular Mass
141.12468
Exact Mass
141.04259309
Charge
0
InChI
InChI=1S/C6H7NO3/c8-6(9)2-1-5-3-4-7-10-5/h3-4H,1-2H2,(H,8,9)
InChIKey
YFYBODHSQLOQOF-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccno1
Isomeric Smiles
n1oc(cc1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.7012253
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.613501
LogD (pH = 7.4)
-3.1208103
Log P
0.18420184
Molar Refractivity
33.4401
Polarizability
12.482767
Polar Surface Area
63.33
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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