Molecule

ID:86551

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O
Molecular Mass
200.66532
Exact Mass
200.07164073
Charge
0
InChI
InChI=1S/C9H13ClN2O/c1-6-5-7(8(10)13)12(11-6)9(2,3)4/h5H,1-4H3
InChIKey
QHWPUBKIGZTZRC-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1)C(=O)Cl)C(C)(C)C
Isomeric Smiles
n1(c(cc(n1)C)C(=O)Cl)C(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6973006
LogD (pH = 7.4)
1.6973487
Log P
1.6973493
Molar Refractivity
64.3507
Polarizability
19.979097
Polar Surface Area
34.89
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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