Molecule

ID:84340

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃ClN₂O
Molecular Mass
200.66532
Exact Mass
200.07164073
Charge
0
InChI
InChI=1S/C9H13ClN2O/c1-9(2,3)8-11-6(5-10)4-7(13)12-8/h4H,5H2,1-3H3,(H,11,12,13)
InChIKey
AFCJXOQFNHHFMV-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(O)nc(n1)C(C)(C)C
Isomeric Smiles
n1c(cc(nc1C(C)(C)C)CCl)O
Calculated Properties
JChem
Acid pKa
12.594841
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4550984
LogD (pH = 7.4)
3.4550986
Log P
3.4551013
Molar Refractivity
52.6882
Polarizability
20.12363
Polar Surface Area
46.01
Rotatable Bonds
2
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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