Molecule

ID:30355

General Information
Structure
Molecular Formula
C₁₂H₁₆ClN₃
Molecular Mass
237.72854
Exact Mass
237.10327521
Charge
0
InChI
InChI=1S/C12H15N3.ClH/c1-15-11-7-3-2-5-9(11)14-12(15)10-6-4-8-13-10;/h2-3,5,7,10,13H,4,6,8H2,1H3;1H
InChIKey
HGLYTEWHQLJCMV-UHFFFAOYSA-N
Canonic Smiles
Cn1c(nc2c1cccc2)C1CCCN1.Cl
Isomeric Smiles
c1(nc2c(n1C)cccc2)C1NCCC1.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.3916756
LogD (pH = 7.4)
-0.10117276
Log P
1.732449
Molar Refractivity
59.7265
Polarizability
24.619478
Polar Surface Area
29.85
Rotatable Bonds
1
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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