Molecule

ID:130955

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃ClN₂O₃
Molecular Mass
196.63202
Exact Mass
196.06146997
Charge
0
InChI
InChI=1S/C6H12N2O3.ClH/c7-2-4-11-3-1-5(8)6(9)10;/h1,3,5H,2,4,7-8H2,(H,9,10);1H/b3-1+;/t5-;/m0./s1
InChIKey
ZDCPLYVEFATMJF-BTIOQYSDSA-N
Canonic Smiles
N[C@H](C(=O)O)/C=C/OCCN.Cl
Isomeric Smiles
C(CO/C=C/[C@@H](C(=O)O)N)N.Cl
Calculated Properties
JChem
Acid pKa
2.301444
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-6.575006
LogD (pH = 7.4)
-5.1196375
Log P
-4.007847
Molar Refractivity
39.5901
Polarizability
15.849842
Polar Surface Area
98.57
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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