Molecule

ID:22967

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂N₂O₂
Molecular Mass
298.37948
Exact Mass
298.16812795
Charge
0
InChI
InChI=1S/C18H22N2O2/c1-11-8-9-12(2)17(10-11)22-14(4)18(21)20-16-7-5-6-15(19)13(16)3/h5-10,14H,19H2,1-4H3,(H,20,21)
InChIKey
LAQGVHCUQOJQBD-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)OC(C(=O)Nc1cccc(c1C)N)C)C
Isomeric Smiles
C(=O)(Nc1c(c(N)ccc1)C)C(Oc1c(ccc(c1)C)C)C
Calculated Properties
JChem
Acid pKa
12.807816
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.0001206
LogD (pH = 7.4)
4.007861
Log P
4.007962
Molar Refractivity
91.201
Polarizability
33.757114
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