Molecule

ID:41349

General Information
Structure
Molecular Formula
C₁₀H₉Cl₂NO₂
Molecular Mass
246.08996
Exact Mass
245.00103389
Charge
0
InChI
InChI=1S/C10H9Cl2NO2/c1-10(5-15-10)9(14)13-8-3-2-6(11)4-7(8)12/h2-4H,5H2,1H3,(H,13,14)
InChIKey
KITMQUMEHMRUPB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)Cl)NC(=O)C1(C)CO1
Isomeric Smiles
C1(OC1)(C(=O)Nc1c(cc(cc1)Cl)Cl)C
Calculated Properties
JChem
Acid pKa
11.591348
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7181208
LogD (pH = 7.4)
2.7180946
Log P
2.7181213
Molar Refractivity
59.4736
Polarizability
22.706299
Polar Surface Area
41.63
Rotatable Bonds
2
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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