Molecule

ID:101211

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6H2,1-2H3
InChIKey
NBANRNWRIHAGBJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc2c(c1)N(C)CCN2C
Isomeric Smiles
c12c(N(CCN1C)C)ccc(C#N)c2
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.8738732
LogD (pH = 7.4)
1.8739043
Log P
1.8739048
Molar Refractivity
58.6678
Polarizability
21.073313
Polar Surface Area
30.27
Rotatable Bonds
0
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
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References
Bioactivity
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