Molecule

ID:65733

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₂
Molecular Mass
182.21966
Exact Mass
182.1055277
Charge
0
InChI
InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)10-11-6-4-5-7-11/h4-7H,1-3H3,(H,10,12)
InChIKey
JDOTVVAIWOCYFL-UHFFFAOYSA-N
Canonic Smiles
O=C(Nn1cccc1)OC(C)(C)C
Isomeric Smiles
c1cccn1NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
16.431267
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.467808
LogD (pH = 7.4)
1.467808
Log P
1.467808
Molar Refractivity
50.5226
Polarizability
19.147835
Polar Surface Area
43.26
Rotatable Bonds
3
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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