Molecule

ID:113857

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClN₂O₃
Molecular Mass
252.65376
Exact Mass
252.03016984
Charge
0
InChI
InChI=1S/C11H9ClN2O3/c1-6-2-3-7(4-8(6)12)14-10(16)5-9(15)13-11(14)17/h2-4H,5H2,1H3,(H,13,15,17)
InChIKey
QTHIFVZRAUUFBW-UHFFFAOYSA-N
Canonic Smiles
O=C1CC(=O)N(C(=O)N1)c1ccc(c(c1)Cl)C
Isomeric Smiles
N1(C(=O)NC(=O)CC1=O)c1cc(c(cc1)C)Cl
Calculated Properties
JChem
Acid pKa
3.5879166
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.15279488
LogD (pH = 7.4)
-1.3762139
Log P
1.7280575
Molar Refractivity
60.4951
Polarizability
23.196526
Polar Surface Area
66.48
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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