Molecule

ID:37827

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄Cl₃N₃O₂
Molecular Mass
338.61746
Exact Mass
337.01515974
Charge
0
InChI
InChI=1S/C12H13Cl2N3O2.ClH/c1-15-5-4-11-16-12(19-17-11)7-18-10-3-2-8(13)6-9(10)14;/h2-3,6,15H,4-5,7H2,1H3;1H
InChIKey
XIZWHQWMTVRVSI-UHFFFAOYSA-N
Canonic Smiles
CNCCc1noc(n1)COc1ccc(cc1Cl)Cl.Cl
Isomeric Smiles
n1oc(nc1CCNC)COc1c(cc(cc1)Cl)Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.44985497
LogD (pH = 7.4)
0.8330456
Log P
2.8033435
Molar Refractivity
74.1446
Polarizability
28.382473
Polar Surface Area
60.18
Rotatable Bonds
6
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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