Molecule

ID:77116

General Information
Structure
MolImage
Molecular Formula
C₈H₅NO₃
Molecular Mass
163.1302
Exact Mass
163.02694303
Charge
0
InChI
InChI=1S/C8H5NO3/c9-4-6-3-5(8(11)12)1-2-7(6)10/h1-3,10H,(H,11,12)
InChIKey
KUCSFDLSLAVLBY-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1O)C(=O)O
Isomeric Smiles
O=C(c1cc(c(cc1)O)C#N)O
Calculated Properties
JChem
Acid pKa
4.1978636
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.13800551
LogD (pH = 7.4)
-1.9045688
Log P
1.1833596
Molar Refractivity
41.0167
Polarizability
15.158777
Polar Surface Area
81.32
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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