Molecule

ID:22955

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₂
Molecular Mass
284.3529
Exact Mass
284.15247789
Charge
0
InChI
InChI=1S/C17H20N2O2/c1-11-7-9-14(10-8-11)21-13(3)17(20)19-16-6-4-5-15(18)12(16)2/h4-10,13H,18H2,1-3H3,(H,19,20)
InChIKey
WONLKTTUQRQEDP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Oc1ccc(cc1)C)C)Nc1cccc(c1C)N
Isomeric Smiles
C(=O)(Nc1c(c(N)ccc1)C)C(Oc1ccc(cc1)C)C
Calculated Properties
JChem
Acid pKa
12.807929
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.4862194
LogD (pH = 7.4)
3.4944334
Log P
3.494541
Molar Refractivity
86.1598
Polarizability
31.990553
Polar Surface Area
64.35
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation