Molecule

ID:65210

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆ClN₃O₂
Molecular Mass
269.72734
Exact Mass
269.09310445
Charge
0
InChI
InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-5-4-9-8(6-16)10(13)15-7-14-9/h7H,4-6H2,1-3H3
InChIKey
YSSUXXNMVJXCBS-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCc2c(C1)c(Cl)ncn2)OC(C)(C)C
Isomeric Smiles
C1N(Cc2c(C1)ncnc2Cl)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7852052
LogD (pH = 7.4)
1.7852111
Log P
1.7852111
Molar Refractivity
69.5633
Polarizability
26.447851
Polar Surface Area
55.32
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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