Molecule
ID:121688
General Information
Molecular Formula
C₆H₇NO₃
Molecular Mass
141.12468
Exact Mass
141.04259309
Charge
0
InChI
InChI=1S/C6H7NO3/c8-7(9)4-3-6-2-1-5-10-6/h1-2,5H,3-4H2
InChIKey
CXQAMTGSMRTUTH-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)CCc1ccco1
Isomeric Smiles
[N+](=O)([O-])CCc1occc1
Calculated Properties
JChem
Acid pKa
7.3405747
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.857997
LogD (pH = 7.4)
0.5330272
Log P
0.8642141
Molar Refractivity
34.4565
Polarizability
12.875139
Polar Surface Area
58.96
Rotatable Bonds
3
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
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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