Molecule
ID:68325
General Information
Molecular Formula
C₈H₅NO₃
Molecular Mass
163.1302
Exact Mass
163.02694303
Charge
0
InChI
InChI=1S/C8H5NO3/c10-8(11)7-5-3-1-2-4-6(5)12-9-7/h1-4H,(H,10,11)
InChIKey
VPYXATIIMHQAPR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1noc2c1cccc2
Isomeric Smiles
o1nc(c2c1cccc2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.858872
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.2452578
LogD (pH = 7.4)
-1.8342516
Log P
1.4001024
Molar Refractivity
40.7119
Polarizability
16.192541
Polar Surface Area
63.33
Rotatable Bonds
1
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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