Molecule

ID:31949

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃
Molecular Mass
187.24102
Exact Mass
187.11094743
Charge
0
InChI
InChI=1S/C11H13N3/c1-9-7-13-14(8-9)11-4-2-10(6-12)3-5-11/h2-5,7-8H,6,12H2,1H3
InChIKey
JCFUZNSBXRVJMM-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(cc1)n1ncc(c1)C
Isomeric Smiles
n1(ncc(c1)C)c1ccc(cc1)CN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.2964453
LogD (pH = 7.4)
-0.4154002
Log P
1.6982541
Molar Refractivity
57.9343
Polarizability
22.572063
Polar Surface Area
43.84
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
No Data Available
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Molecule Details
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References
Bioactivity
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