Molecule

ID:840

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀Cl₂N₄
Molecular Mass
245.1085
Exact Mass
244.0282517
Charge
0
InChI
InChI=1S/C9H10Cl2N4/c10-6-3-5(12)4-7(11)8(6)15-9-13-1-2-14-9/h3-4H,1-2,12H2,(H2,13,14,15)
InChIKey
IEJXVRYNEISIKR-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Cl)c(c(c1)Cl)NC1=NCCN1
Isomeric Smiles
Clc1c(NC2=NCCN2)c(Cl)cc(N)c1
Calculated Properties
JChem
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-0.65617114
LogD (pH = 7.4)
0.5622336
Log P
1.6561627
Molar Refractivity
63.7892
Polarizability
23.09249
Polar Surface Area
62.44
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.14
LOG S
-2.78
Solubility (Water)
4.09e-01 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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