Molecule

ID:120739

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₄
Molecular Mass
230.30882
Exact Mass
230.1531466
Charge
0
InChI
InChI=1S/C13H18N4/c14-10-5-7-17(8-6-10)9-13-15-11-3-1-2-4-12(11)16-13/h1-4,10H,5-9,14H2,(H,15,16)
InChIKey
JSBNZEGYOKPCOA-UHFFFAOYSA-N
Canonic Smiles
NC1CCN(CC1)Cc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CN1CCC(CC1)N
Calculated Properties
JChem
Acid pKa
11.513597
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.4083204
LogD (pH = 7.4)
-2.2539308
Log P
0.2850946
Molar Refractivity
68.22
Polarizability
28.0683
Polar Surface Area
57.94
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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