Molecule

ID:5209

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂N₃
Molecular Mass
230.09386
Exact Mass
229.01735266
Charge
0
InChI
InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
InChIKey
GJSURZIOUXUGAL-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1N=C1NCCN1)Cl
Isomeric Smiles
Clc1cccc(c1N=C1NCCN1)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.622684
LogD (pH = 7.4)
0.72948396
Log P
2.0373745
Molar Refractivity
59.3222
Polarizability
21.936773
Polar Surface Area
36.42
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.92
LOG S
-2.67
Solubility (Water)
4.95e-01 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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