Molecule

ID:41602

General Information
Structure
MolImage
Molecular Formula
C₉H₇Cl₂NO₃
Molecular Mass
248.06278
Exact Mass
246.98029845
Charge
0
InChI
InChI=1S/C9H7Cl2NO3/c10-5-1-2-6(7(11)3-5)9(15)12-4-8(13)14/h1-3H,4H2,(H,12,15)(H,13,14)
InChIKey
NSEWCAZRGRZTHU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1ccc(cc1Cl)Cl
Isomeric Smiles
c1(C(=O)NCC(=O)O)c(cc(cc1)Cl)Cl
Calculated Properties
JChem
Acid pKa
2.9277198
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.79435116
LogD (pH = 7.4)
-1.7489346
Log P
1.7336348
Molar Refractivity
55.7273
Polarizability
21.336449
Polar Surface Area
66.4
Rotatable Bonds
3
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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