Molecule

ID:45472

General Information
Structure
Molecular Formula
C₁₁H₁₄N₂O
Molecular Mass
190.24166
Exact Mass
190.11061308
Charge
0
InChI
InChI=1S/C11H14N2O/c1-7-2-5-9(6-10(7)12)13-11(14)8-3-4-8/h2,5-6,8H,3-4,12H2,1H3,(H,13,14)
InChIKey
FUCQTJFDLUJCRG-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC1)Nc1ccc(c(c1)N)C
Isomeric Smiles
C(=O)(C1CC1)Nc1cc(c(cc1)C)N
Calculated Properties
JChem
Acid pKa
14.320839
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.6666557
LogD (pH = 7.4)
1.6751386
Log P
1.6752478
Molar Refractivity
58.0618
Polarizability
21.064327
Polar Surface Area
55.12
Rotatable Bonds
2
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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