Molecule

ID:41363

General Information
Structure
Molecular Formula
C₆H₅NO₃
Molecular Mass
139.1088
Exact Mass
139.02694303
Charge
0
InChI
InChI=1S/C6H5NO3/c8-5-3-7-2-1-4(5)6(9)10/h1-3,8H,(H,9,10)
InChIKey
JEHGATQUCUYHJL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccncc1O
Isomeric Smiles
c1(C(=O)O)c(O)cncc1
Calculated Properties
JChem
Acid pKa
2.4311738
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.3552969
LogD (pH = 7.4)
-2.6483648
Log P
0.27730757
Molar Refractivity
33.1382
Polarizability
12.466661
Polar Surface Area
70.42
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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