Molecule

ID:63236

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O₂
Molecular Mass
216.66472
Exact Mass
216.06655535
Charge
0
InChI
InChI=1S/C9H13ClN2O2/c1-9(2,3)14-8(13)12-5-7(4-10)11-6-12/h5-6H,4H2,1-3H3
InChIKey
WEVUSNXEJVVWOD-UHFFFAOYSA-N
Canonic Smiles
ClCc1ncn(c1)C(=O)OC(C)(C)C
Isomeric Smiles
n1(cc(nc1)CCl)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.5145597
LogD (pH = 7.4)
1.5165246
Log P
1.5165497
Molar Refractivity
53.057
Polarizability
20.82626
Polar Surface Area
44.12
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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