Molecule

ID:23985

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉ClN₂O₂
Molecular Mass
222.71236
Exact Mass
222.11350554
Charge
0
InChI
InChI=1S/C9H18N2O2.ClH/c1-8(2)11-5-3-10(4-6-11)7-9(12)13;/h8H,3-7H2,1-2H3,(H,12,13);1H
InChIKey
DTBGYJDHBXKZBA-UHFFFAOYSA-N
Canonic Smiles
CC(N1CCN(CC1)CC(=O)O)C.Cl
Isomeric Smiles
N1(CCN(CC(=O)O)CC1)C(C)C.Cl
Calculated Properties
JChem
Acid pKa
4.5496964
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.444245
LogD (pH = 7.4)
-2.4344058
Log P
-2.4182217
Molar Refractivity
51.2902
Polarizability
20.150518
Polar Surface Area
43.78
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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