Molecule

ID:25144

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃
Molecular Mass
203.28348
Exact Mass
203.14224756
Charge
0
InChI
InChI=1S/C12H17N3/c1-8-5-6-10-12(9(8)2)15-11(14-10)4-3-7-13/h5-6H,3-4,7,13H2,1-2H3,(H,14,15)
InChIKey
JAYAETBUIDWSOJ-UHFFFAOYSA-N
Canonic Smiles
NCCCc1nc2c([nH]1)ccc(c2C)C
Isomeric Smiles
n1c2c([nH]c1CCCN)ccc(c2C)C
Calculated Properties
JChem
Acid pKa
13.291497
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.1323352
LogD (pH = 7.4)
-0.5950612
Log P
2.0109556
Molar Refractivity
62.3057
Polarizability
25.201185
Polar Surface Area
54.7
Rotatable Bonds
3
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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