Molecule

ID:33987

General Information
Structure
Molecular Formula
C₁₃H₁₅N₃O₂
Molecular Mass
245.2771
Exact Mass
245.11642674
Charge
0
InChI
InChI=1S/C13H15N3O2/c1-10-4-2-3-7-15(10)13-6-5-12(16(17)18)8-11(13)9-14/h5-6,8,10H,2-4,7H2,1H3
InChIKey
RUIZUCCFRARZAT-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCCCC1C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2C(C)CCCC2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.1443112
LogD (pH = 7.4)
3.1443112
Log P
3.1443112
Molar Refractivity
70.0937
Polarizability
25.490015
Polar Surface Area
72.85
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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