Molecule

ID:5710

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀ClNO₂
Molecular Mass
199.6342
Exact Mass
199.04000625
Charge
0
InChI
InChI=1S/C9H10ClNO2/c10-8-3-1-7(2-4-8)9(13)11-5-6-12/h1-4,12H,5-6H2,(H,11,13)
InChIKey
GBARCMIFTACERW-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)c1ccc(cc1)Cl
Isomeric Smiles
O=C(NCCO)c1ccc(Cl)cc1
Calculated Properties
JChem
Acid pKa
14.662887
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.9615047
LogD (pH = 7.4)
0.9615048
Log P
0.9615048
Molar Refractivity
51.1302
Polarizability
19.380259
Polar Surface Area
49.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.05
LOG S
-2.15
Solubility (Water)
1.40e+00 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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