Molecule

ID:11242

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₃
Molecular Mass
139.1088
Exact Mass
139.02694303
Charge
0
InChI
InChI=1S/C6H5NO3/c8-5-1-4(6(9)10)2-7-3-5/h1-3,8H,(H,9,10)
InChIKey
ATTDCVLRGFEHEO-UHFFFAOYSA-N
Canonic Smiles
Oc1cncc(c1)C(=O)O
Isomeric Smiles
c1(C(=O)O)cc(cnc1)O
Calculated Properties
JChem
Acid pKa
2.7982795
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6491885
LogD (pH = 7.4)
-3.1893551
Log P
-0.5891709
Molar Refractivity
33.1382
Polarizability
12.464852
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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