Molecule

ID:41487

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c12-9-10-5-4-6-13-11(10)14-7-2-1-3-8-14/h4-6H,1-3,7-8H2
InChIKey
QSVJDHRFGUCEDC-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1N1CCCCC1
Isomeric Smiles
c1(c(cccn1)C#N)N1CCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1636066
LogD (pH = 7.4)
2.1645253
Log P
2.1645372
Molar Refractivity
56.5068
Polarizability
20.879498
Polar Surface Area
39.92
Rotatable Bonds
1
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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