Molecule

ID:136618

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-8-6-9(2)13-10(7-8)14-11(15)16-12(3,4)5/h6-7H,1-5H3,(H,13,14,15)
InChIKey
VTOQKBTVQSCALH-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)Nc1cc(C)cc(n1)C
Isomeric Smiles
Cc1cc(nc(c1)NC(=O)OC(C)(C)C)C
Calculated Properties
JChem
Acid pKa
12.920158
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7433646
LogD (pH = 7.4)
2.9032974
Log P
2.9057837
Molar Refractivity
64.1395
Polarizability
24.059763
Polar Surface Area
51.22
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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