Molecule

ID:33981

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅N₅O₂
Molecular Mass
309.3226
Exact Mass
309.12257475
Charge
0
InChI
InChI=1S/C16H15N5O2/c17-12-13-11-14(21(22)23)4-5-15(13)19-7-9-20(10-8-19)16-3-1-2-6-18-16/h1-6,11H,7-10H2
InChIKey
MNZLAFDTNQFKEG-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1N1CCN(CC1)c1ccccn1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(N2CCN(c3ncccc3)CC2)cc1)C#N)[O-]
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.1253347
LogD (pH = 7.4)
2.950456
Log P
2.992395
Molar Refractivity
88.2381
Polarizability
31.651062
Polar Surface Area
88.98
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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