Molecule

ID:24102

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈ClNO₃
Molecular Mass
223.69712
Exact Mass
223.09752112
Charge
0
InChI
InChI=1S/C9H17NO3.ClH/c1-7-5-10(4-3-9(11)12)6-8(2)13-7;/h7-8H,3-6H2,1-2H3,(H,11,12);1H
InChIKey
GMMDUHJRSYNERA-UHFFFAOYSA-N
Canonic Smiles
CC1OC(C)CN(C1)CCC(=O)O.Cl
Isomeric Smiles
N1(CCC(=O)O)CC(OC(C1)C)C.Cl
Calculated Properties
JChem
Acid pKa
3.757461
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.1859307
LogD (pH = 7.4)
-2.2277143
Log P
-2.1828988
Molar Refractivity
48.6842
Polarizability
19.342733
Polar Surface Area
49.77
Rotatable Bonds
3
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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