Molecule

ID:5452

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₂NO₂
Molecular Mass
232.06338
Exact Mass
230.98538383
Charge
0
InChI
InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+
InChIKey
LHTLDFWBUPYUDR-DUXPYHPUSA-N
Canonic Smiles
ONC(=O)/C=C/c1ccc(cc1Cl)Cl
Isomeric Smiles
O=C(NO)/C=C/c1c(Cl)cc(cc1)Cl
Calculated Properties
JChem
Acid pKa
9.550671
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5340128
LogD (pH = 7.4)
2.53101
Log P
2.5340512
Molar Refractivity
56.2563
Polarizability
21.34265
Polar Surface Area
49.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.49
LOG S
-3.64
Solubility (Water)
5.33e-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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