Molecule

ID:3535

General Information
Structure
Molecular Formula
C₈H₈ClNO₃
Molecular Mass
201.60702
Exact Mass
201.0192708
Charge
0
InChI
InChI=1S/C8H8ClNO3/c9-5-3-4(1-2-6(5)11)7(10)8(12)13/h1-3,7,11H,10H2,(H,12,13)/t7-/m0/s1
InChIKey
FLZDFFKRJPLFGS-ZETCQYMHSA-N
Canonic Smiles
OC(=O)[C@H](c1ccc(c(c1)Cl)O)N
Isomeric Smiles
N[C@H](C(=O)O)c1cc(Cl)c(O)cc1
Calculated Properties
JChem
Acid pKa
1.2771904
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.1749501
LogD (pH = 7.4)
-1.3145578
Log P
-1.1736016
Molar Refractivity
47.147
Polarizability
18.629017
Polar Surface Area
83.55
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.81
LOG S
-2.0
Solubility (Water)
2.01e+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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