Molecule

ID:41421

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c12-9-10-1-3-11(4-2-10)14-7-5-13-6-8-14/h1-4,13H,5-8H2
InChIKey
DJJNYEXRPRQXPD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)N1CCNCC1
Isomeric Smiles
N1(c2ccc(cc2)C#N)CCNCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.5965954
LogD (pH = 7.4)
-0.070369676
Log P
1.4014575
Molar Refractivity
56.9636
Polarizability
21.466234
Polar Surface Area
39.06
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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