Molecule

ID:43310

General Information
Structure
Molecular Formula
C₉H₅Cl₂NO
Molecular Mass
214.0481
Exact Mass
212.97481915
Charge
0
InChI
InChI=1S/C9H5Cl2NO/c10-8-2-1-6(3-9(8)11)7(4-12)5-13/h1-3,5,13H/b7-5-
InChIKey
RTXZLLOYUZLNBR-ALCCZGGFSA-N
Canonic Smiles
O/C=C(\c1ccc(c(c1)Cl)Cl)/C#N
Isomeric Smiles
C(=C\O)(\c1cc(c(cc1)Cl)Cl)/C#N
Calculated Properties
JChem
Acid pKa
6.486457
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0006993
LogD (pH = 7.4)
2.0808315
Log P
3.0433276
Molar Refractivity
52.3101
Polarizability
19.959333
Polar Surface Area
44.02
Rotatable Bonds
1
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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