Molecule

ID:81129

General Information
Structure
MolImage
Molecular Formula
C₈H₄Cl₅NO
Molecular Mass
307.38846
Exact Mass
304.87355215
Charge
0
InChI
InChI=1S/C8H4Cl5NO/c9-2-5(15)14-4-1-3(10)6(11)8(13)7(4)12/h1H,2H2,(H,14,15)
InChIKey
YDMQPNUKFMSRAA-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)Nc1cc(Cl)c(c(c1Cl)Cl)Cl
Isomeric Smiles
N(c1c(c(c(c(c1)Cl)Cl)Cl)Cl)C(=O)CCl
Calculated Properties
JChem
Acid pKa
11.965854
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.164479
LogD (pH = 7.4)
4.1644673
Log P
4.164479
Molar Refractivity
64.8934
Polarizability
24.96148
Polar Surface Area
29.1
Rotatable Bonds
2
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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