Molecule

ID:17313

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃
Molecular Mass
199.25172
Exact Mass
199.11094743
Charge
0
InChI
InChI=1S/C12H13N3/c1-2-12(9-14-5-1)10-15-8-11-3-6-13-7-4-11/h1-7,9,15H,8,10H2
InChIKey
HTIBRCUBBWLXNE-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cn1)CNCc1ccncc1
Isomeric Smiles
c1(CNCc2cccnc2)ccncc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.8962125
LogD (pH = 7.4)
-0.18841638
Log P
0.82072294
Molar Refractivity
59.6048
Polarizability
23.348097
Polar Surface Area
37.81
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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