Molecule

ID:68795

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3
InChIKey
QIORDSKCCHRSSD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C)cccc1O
Isomeric Smiles
c1(c(c(ccc1)C)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
6.8144693
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1027112
LogD (pH = 7.4)
1.4516461
Log P
2.123086
Molar Refractivity
39.4006
Polarizability
14.613344
Polar Surface Area
63.37
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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