Molecule

ID:105348

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂
Molecular Mass
234.29422
Exact Mass
234.13682783
Charge
0
InChI
InChI=1S/C13H18N2O2/c1-12(2)13(3,4)15(17)11(14(12)16)10-8-6-5-7-9-10/h5-9,16H,1-4H3
InChIKey
MOKUQZKKYGQOCZ-UHFFFAOYSA-N
Canonic Smiles
ON1C(=[N+](C(C1(C)C)(C)C)[O-])c1ccccc1
Isomeric Smiles
CC1(C)N(O)C(=[N+]([O-])C1(C)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.172657
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1867366
LogD (pH = 7.4)
2.1867368
Log P
2.1867368
Molar Refractivity
68.3536
Polarizability
25.513988
Polar Surface Area
52.22
Rotatable Bonds
1
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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