Molecule

ID:68864

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-5-3-2-4-6(8)7(5)9(10)11/h2-4H,8H2,1H3
InChIKey
VDCZKCIEXGXCDJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C)cccc1N
Isomeric Smiles
Nc1c(c(ccc1)C)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.439744
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2477195
LogD (pH = 7.4)
2.2477252
Log P
2.2477255
Molar Refractivity
42.1201
Polarizability
15.121384
Polar Surface Area
69.16
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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