Molecule

ID:6141

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃Cl₂N₅
Molecular Mass
370.23532
Exact Mass
369.0548008
Charge
0
InChI
InChI=1S/C18H13Cl2N5/c19-14-3-1-2-13(18(14)20)15-10-17(25-16(24-15)6-9-23-25)22-11-12-4-7-21-8-5-12/h1-10,22H,11H2
InChIKey
CVYWYUAQFJMLEO-UHFFFAOYSA-N
Canonic Smiles
Clc1c(Cl)cccc1c1cc(NCc2ccncc2)n2c(n1)ccn2
Isomeric Smiles
c1c2n(nc1)c(cc(n2)c1cccc(c1Cl)Cl)NCc1ccncc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.8531952
LogD (pH = 7.4)
3.9613848
Log P
3.9630075
Molar Refractivity
110.0502
Polarizability
38.778275
Polar Surface Area
55.11
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.92
LOG S
-5.04
Solubility (Water)
3.40e-03 g/l
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
References
Bioactivity
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