Molecule

ID:15727

General Information
Structure
MolImage
Molecular Formula
C₉H₁₈ClNO₃
Molecular Mass
223.69712
Exact Mass
223.09752112
Charge
0
InChI
InChI=1S/C9H17NO3.ClH/c1-13-6-5-10-4-2-3-8(7-10)9(11)12;/h8H,2-7H2,1H3,(H,11,12);1H
InChIKey
BHTVDQLDGORVFI-UHFFFAOYSA-N
Canonic Smiles
COCCN1CCCC(C1)C(=O)O.Cl
Isomeric Smiles
C(N1CC(CCC1)C(=O)O)COC.Cl
Calculated Properties
JChem
Acid pKa
3.7119887
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.3626175
LogD (pH = 7.4)
-2.3601174
Log P
-2.3582513
Molar Refractivity
49.2595
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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