Molecule

ID:73493

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₂
Molecular Mass
267.28262
Exact Mass
267.10077667
Charge
0
InChI
InChI=1S/C15H13N3O2/c19-18(20)12-7-5-11(6-8-12)13-9-10-16-14-3-1-2-4-15(14)17-13/h1-8,16H,9-10H2
InChIKey
WBUPHOSGXGGISN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)C1=Nc2ccccc2NCC1
Isomeric Smiles
N1=C(c2ccc(cc2)[N+](=O)[O-])CCNc2ccccc12
Calculated Properties
JChem
Acid pKa
10.767411
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.0433831
LogD (pH = 7.4)
3.0437396
Log P
3.043756
Molar Refractivity
80.8652
Polarizability
28.410095
Polar Surface Area
70.21
Rotatable Bonds
2
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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