Molecule

ID:4994

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₀Cl₂N₆O
Molecular Mass
373.1962
Exact Mass
372.02931433
Charge
0
InChI
InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)
InChIKey
NFNNMVVXXITVGD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1)Nc1nc(N)nc(n1)Oc1c(Cl)cccc1Cl
Isomeric Smiles
c1(Oc2nc(Nc3ccc(cc3)C#N)nc(N)n2)c(Cl)cccc1Cl
Calculated Properties
JChem
Acid pKa
11.9048395
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
5.065327
LogD (pH = 7.4)
5.067521
Log P
5.0675626
Molar Refractivity
97.1182
Polarizability
35.547688
Polar Surface Area
109.74
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
3.96
LOG S
-4.28
Solubility (Water)
1.98e-02 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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