Molecule

ID:28461

General Information
Structure
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c12-8-9-4-3-7-13-11(9)14-10-5-1-2-6-10/h3-4,7,10H,1-2,5-6H2,(H,13,14)
InChIKey
MLXRNSZZOUYFMZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1NC1CCCC1
Isomeric Smiles
c1(c(C#N)cccn1)NC1CCCC1
Calculated Properties
JChem
Acid pKa
17.927048
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0322843
LogD (pH = 7.4)
2.0335903
Log P
2.033607
Molar Refractivity
56.5432
Polarizability
20.880016
Polar Surface Area
48.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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