Molecule

ID:34314

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃
Molecular Mass
163.21962
Exact Mass
163.11094743
Charge
0
InChI
InChI=1S/C9H13N3/c1-7(5-10)6-12-9(3)4-8(2)11-12/h4,7H,6H2,1-3H3
InChIKey
SBJZRUMUZPIDAU-UHFFFAOYSA-N
Canonic Smiles
N#CC(Cn1nc(cc1C)C)C
Isomeric Smiles
n1(c(cc(n1)C)C)CC(C#N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0449896
LogD (pH = 7.4)
1.047931
Log P
1.0479685
Molar Refractivity
59.0404
Polarizability
17.86646
Polar Surface Area
41.61
Rotatable Bonds
2
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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