Molecule

ID:45451

General Information
Structure
Molecular Formula
C₁₁H₁₆N₂O
Molecular Mass
192.25754
Exact Mass
192.12626314
Charge
0
InChI
InChI=1S/C11H16N2O/c1-7(2)11(14)13-9-5-4-8(3)10(12)6-9/h4-7H,12H2,1-3H3,(H,13,14)
InChIKey
KHJLEHDUSLUNKD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(C)C)Nc1ccc(c(c1)N)C
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)C)N)C(C)C
Calculated Properties
JChem
Acid pKa
14.348394
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.129307
LogD (pH = 7.4)
2.1388507
Log P
2.1389737
Molar Refractivity
59.864
Polarizability
21.794008
Polar Surface Area
55.12
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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