Molecule

ID:42955

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c18-17(19)12-6-7-14-13(8-12)15-10-16(14)9-11-4-2-1-3-5-11/h1-8,10H,9H2
InChIKey
IMWRCUGAWHFPPC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc2c(c1)ncn2Cc1ccccc1
Isomeric Smiles
n1(cnc2c1ccc([N+](=O)[O-])c2)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.134691
LogD (pH = 7.4)
3.1474714
Log P
3.1476374
Molar Refractivity
71.8025
Polarizability
27.862616
Polar Surface Area
63.64
Rotatable Bonds
3
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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