Molecule

ID:2848

General Information
Structure
Molecular Formula
C₁₀H₁₂ClNO
Molecular Mass
197.66138
Exact Mass
197.06074169
Charge
0
InChI
InChI=1S/C10H12ClNO/c11-7-10(13)9(12)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2/t9-/m0/s1
InChIKey
CNNSBPMDYXZFTQ-VIFPVBQESA-N
Canonic Smiles
ClCC(=O)[C@H](Cc1ccccc1)N
Isomeric Smiles
C(C(=O)[C@@H](N)Cc1ccccc1)Cl
Calculated Properties
JChem
Acid pKa
15.476769
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.16482495
LogD (pH = 7.4)
1.4943755
Log P
1.9445844
Molar Refractivity
53.4206
Polarizability
21.109062
Polar Surface Area
43.09
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.26
LOG S
-2.51
Solubility (Water)
6.06e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
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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