Molecule

ID:89445

General Information
Structure
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Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,9H,5H2
InChIKey
CWNPOQFCIIFQDM-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
OCc1cc(ccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.596272
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1458802
LogD (pH = 7.4)
1.1458802
Log P
1.1458802
Molar Refractivity
39.1944
Polarizability
14.689843
Polar Surface Area
63.37
Rotatable Bonds
2
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
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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