Molecule

ID:92552

General Information
Structure
Molecular Formula
C₁₁H₁₄N₄
Molecular Mass
202.25566
Exact Mass
202.12184647
Charge
0
InChI
InChI=1S/C11H14N4/c1-12-6-10-3-2-4-11(5-10)7-15-9-13-8-14-15/h2-5,8-9,12H,6-7H2,1H3
InChIKey
NALBKEBGCSWKQW-UHFFFAOYSA-N
Canonic Smiles
CNCc1cccc(c1)Cn1cncn1
Isomeric Smiles
n1cncn1Cc1cc(ccc1)CNC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1951263
LogD (pH = 7.4)
-1.2201315
Log P
0.99740815
Molar Refractivity
71.9961
Polarizability
22.813116
Polar Surface Area
42.74
Rotatable Bonds
4
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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