Molecule

ID:119970

General Information
Structure
Molecular Formula
C₁₂H₁₈N₂O₂
Molecular Mass
222.28352
Exact Mass
222.13682783
Charge
0
InChI
InChI=1S/C12H18N2O2/c1-8(2)7-14-12(15)9-4-5-11(16-3)10(13)6-9/h4-6,8H,7,13H2,1-3H3,(H,14,15)
InChIKey
MRFCFKIZGIGBGR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1N)C(=O)NCC(C)C
Isomeric Smiles
C(=O)(c1cc(c(cc1)OC)N)NCC(C)C
Calculated Properties
JChem
Acid pKa
15.211321
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.302533
LogD (pH = 7.4)
1.3052336
Log P
1.3052682
Molar Refractivity
64.9409
Polarizability
24.185907
Polar Surface Area
64.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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