Molecule

ID:72207

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂ClNO₃
Molecular Mass
181.61738
Exact Mass
181.05057093
Charge
0
InChI
InChI=1S/C6H11NO3.ClH/c8-5(9)6(10)1-3-7-4-2-6;/h7,10H,1-4H2,(H,8,9);1H
InChIKey
XJJJVKSYSBNXLV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1(O)CCNCC1.Cl
Isomeric Smiles
C1CNCCC1(O)C(=O)O.Cl
Calculated Properties
JChem
Acid pKa
3.5754855
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-3.6443655
LogD (pH = 7.4)
-3.6417656
Log P
-3.6408682
Molar Refractivity
34.5421
Polarizability
13.797867
Polar Surface Area
69.56
Rotatable Bonds
1
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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