Molecule

ID:31683

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₂O₂
Molecular Mass
204.65402
Exact Mass
204.06655535
Charge
0
InChI
InChI=1S/C8H12N2O2.ClH/c1-3-7-9-4-5-10(7)6(2)8(11)12;/h4-6H,3H2,1-2H3,(H,11,12);1H
InChIKey
CGMGSJDNPXUPFG-UHFFFAOYSA-N
Canonic Smiles
CC(n1ccnc1CC)C(=O)O.Cl
Isomeric Smiles
n1(c(ncc1)CC)C(C(=O)O)C.Cl
Calculated Properties
JChem
Acid pKa
3.924846
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.35012588
LogD (pH = 7.4)
-0.7501878
Log P
-0.3726142
Molar Refractivity
43.5556
Polarizability
16.822626
Polar Surface Area
55.12
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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