Molecule

ID:26902

General Information
Structure
Molecular Formula
C₈H₇Cl₂NO
Molecular Mass
204.05328
Exact Mass
202.99046921
Charge
0
InChI
InChI=1S/C8H7Cl2NO/c9-5-8(12)11-7-3-1-2-6(10)4-7/h1-4H,5H2,(H,11,12)
InChIKey
KNVBYGNINQITJC-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cccc(c1)Cl
Isomeric Smiles
C(=O)(Nc1cc(Cl)ccc1)CCl
Calculated Properties
JChem
Acid pKa
13.190448
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.3523448
LogD (pH = 7.4)
2.352344
Log P
2.3523448
Molar Refractivity
50.479
Polarizability
18.964903
Polar Surface Area
29.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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