Molecule

ID:23707

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₆N₂O₂
Molecular Mass
208.25694
Exact Mass
208.12117776
Charge
0
InChI
InChI=1S/C11H16N2O2/c1-11(2,3)10(15)13-9-6-8(7-14)4-5-12-9/h4-6,14H,7H2,1-3H3,(H,12,13,15)
InChIKey
KKKRSQGSRUURJT-UHFFFAOYSA-N
Canonic Smiles
OCc1ccnc(c1)NC(=O)C(C)(C)C
Isomeric Smiles
C(=O)(C(C)(C)C)Nc1cc(ccn1)CO
Calculated Properties
JChem
Acid pKa
11.968026
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6089513
LogD (pH = 7.4)
1.6197764
Log P
1.619928
Molar Refractivity
59.5959
Polarizability
22.297256
Polar Surface Area
62.22
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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