Molecule

ID:67481

General Information
Structure
MolImage
Molecular Formula
C₆H₅NO₃
Molecular Mass
139.1088
Exact Mass
139.02694303
Charge
0
InChI
InChI=1S/C6H5NO3/c8-5-1-2-7-3-4(5)6(9)10/h1-3H,(H,7,8)(H,9,10)
InChIKey
CHCUBGPSZDGABM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnccc1O
Isomeric Smiles
C(=O)(c1c(ccnc1)O)O
Calculated Properties
JChem
Acid pKa
1.5516962
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2222995
LogD (pH = 7.4)
-2.6093764
Log P
0.24854073
Molar Refractivity
33.1382
Polarizability
12.463443
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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