Molecule

ID:118804

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃
Molecular Mass
163.21962
Exact Mass
163.11094743
Charge
0
InChI
InChI=1S/C9H13N3/c1-6-7(2)12-9-8(11-6)4-3-5-10-9/h3-7,11H,1-2H3,(H,10,12)
InChIKey
SMZWRKUMQQSCCM-UHFFFAOYSA-N
Canonic Smiles
CC1Nc2ncccc2NC1C
Isomeric Smiles
N1c2c(NC(C1C)C)cccn2
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.19054933
LogD (pH = 7.4)
0.8471093
Log P
0.95721227
Molar Refractivity
51.4708
Polarizability
18.344652
Polar Surface Area
36.95
Rotatable Bonds
0
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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