Molecule

ID:25081

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃
Molecular Mass
203.28348
Exact Mass
203.14224756
Charge
0
InChI
InChI=1S/C12H17N3/c1-3-13-7-6-12-14-10-5-4-9(2)8-11(10)15-12/h4-5,8,13H,3,6-7H2,1-2H3,(H,14,15)
InChIKey
MZUGBESYPPLZJD-UHFFFAOYSA-N
Canonic Smiles
CCNCCc1nc2c([nH]1)ccc(c2)C
Isomeric Smiles
n1c([nH]c2c1cc(cc2)C)CCNCC
Calculated Properties
JChem
Acid pKa
12.706598
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-1.7830572
LogD (pH = 7.4)
-0.35408056
Log P
1.9982613
Molar Refractivity
62.0327
Polarizability
25.28286
Polar Surface Area
40.71
Rotatable Bonds
4
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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