Molecule

ID:75902

General Information
Structure
Molecular Formula
C₁₂H₁₃N₃
Molecular Mass
199.25172
Exact Mass
199.11094743
Charge
0
InChI
InChI=1S/C12H13N3/c1-13-9-10-3-5-11(6-4-10)12-14-7-2-8-15-12/h2-8,13H,9H2,1H3
InChIKey
DIWVUAYHEYROLA-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(cc1)c1ncccn1
Isomeric Smiles
n1c(nccc1)c1ccc(cc1)CNC
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3511257
LogD (pH = 7.4)
-0.13574429
Log P
1.9220874
Molar Refractivity
71.3814
Polarizability
24.067001
Polar Surface Area
37.81
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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