Molecule

ID:45900

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃ClN₂O₂
Molecular Mass
228.67542
Exact Mass
228.06655535
Charge
0
InChI
InChI=1S/C10H12N2O2.ClH/c13-10(8-2-1-4-11-6-8)14-9-3-5-12-7-9;/h1-2,4,6,9,12H,3,5,7H2;1H
InChIKey
MTKYGLOKUMNWCV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccnc1)OC1CNCC1.Cl
Isomeric Smiles
C(=O)(c1cnccc1)OC1CCNC1.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.8826864
LogD (pH = 7.4)
-2.248563
Log P
0.3428488
Molar Refractivity
51.2174
Polarizability
20.181229
Polar Surface Area
51.22
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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