Molecule

ID:89238

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₃
Molecular Mass
139.1088
Exact Mass
139.02694303
Charge
0
InChI
InChI=1S/C6H5NO3/c8-4-1-2-7-5(3-4)6(9)10/h1-3H,(H,7,8)(H,9,10)
InChIKey
MXXLHBCSVDDTIX-UHFFFAOYSA-N
Canonic Smiles
Oc1ccnc(c1)C(=O)O
Isomeric Smiles
n1c(cc(cc1)O)C(=O)O
Calculated Properties
JChem
Acid pKa
0.86908257
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3325807
LogD (pH = 7.4)
-2.7399018
Log P
-0.9033577
Molar Refractivity
32.7662
Polarizability
12.467172
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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