Molecule

ID:101008

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃ClN₂O
Molecular Mass
248.70812
Exact Mass
248.07164073
Charge
0
InChI
InChI=1S/C13H13ClN2O/c1-8-5-11(6-9(2)13(8)14)17-12-4-3-10(15)7-16-12/h3-7H,15H2,1-2H3
InChIKey
PALZTNXUZXQEFE-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(nc1)Oc1cc(C)c(c(c1)C)Cl
Isomeric Smiles
c1(c(cc(cc1C)Oc1ncc(N)cc1)C)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.651966
LogD (pH = 7.4)
3.6522756
Log P
3.6522796
Molar Refractivity
70.043
Polarizability
26.286812
Polar Surface Area
48.14
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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