Molecule

ID:55196

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈ClNO₃
Molecular Mass
223.69712
Exact Mass
223.09752112
Charge
0
InChI
InChI=1S/C9H17NO3.ClH/c1-8(2-3-9(11)12)10-4-6-13-7-5-10;/h8H,2-7H2,1H3,(H,11,12);1H
InChIKey
XTJBPBVSGGWJLV-UHFFFAOYSA-N
Canonic Smiles
CC(N1CCOCC1)CCC(=O)O.Cl
Isomeric Smiles
C1CN(CCO1)C(C)CCC(=O)O.Cl
Calculated Properties
JChem
Acid pKa
4.206899
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3014646
LogD (pH = 7.4)
-2.3639305
Log P
-2.2915814
Molar Refractivity
49.0204
Polarizability
19.342733
Polar Surface Area
49.77
Rotatable Bonds
4
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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