Molecule

ID:123910

General Information
Structure
MolImage
Molecular Formula
C₈H₉Cl₂N₃O
Molecular Mass
234.08256
Exact Mass
233.01226728
Charge
0
InChI
InChI=1S/C8H9Cl2N3O/c9-7-8(10)13(4-11-7)3-6(14)12-5-1-2-5/h4-5H,1-3H2,(H,12,14)
InChIKey
KFYRMQOHTYCWPA-UHFFFAOYSA-N
Canonic Smiles
O=C(Cn1cnc(c1Cl)Cl)NC1CC1
Isomeric Smiles
n1(c(c(nc1)Cl)Cl)CC(=O)NC1CC1
Calculated Properties
JChem
Acid pKa
12.706055
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.58061296
LogD (pH = 7.4)
0.58199084
Log P
0.5820103
Molar Refractivity
54.5962
Polarizability
20.866207
Polar Surface Area
46.92
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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