Molecule

ID:511

General Information
Structure
Molecular Formula
C₈H₈Cl₂N₄
Molecular Mass
231.08192
Exact Mass
230.01260164
Charge
0
InChI
InChI=1S/C8H8Cl2N4/c9-6-2-1-3-7(10)5(6)4-13-14-8(11)12/h1-4H,(H4,11,12,14)
InChIKey
WDZVGELJXXEGPV-UHFFFAOYSA-N
Canonic Smiles
NC(=N/N=C/c1c(Cl)cccc1Cl)N
Isomeric Smiles
Clc1c(c(Cl)ccc1)/C=N/N=C(N)N
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.45415482
LogD (pH = 7.4)
1.613309
Log P
1.713099
Molar Refractivity
58.1526
Polarizability
21.55975
Polar Surface Area
76.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.25
LOG S
-3.41
Solubility (Water)
8.89e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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