Molecule
ID:113104
General Information
Molecular Formula
C₁₆H₁₆N₂O
Molecular Mass
252.31104
Exact Mass
252.12626314
Charge
0
InChI
InChI=1S/C16H16N2O/c1-11-7-8-14-13(9-11)16(17-10-15(19)18-14)12-5-3-2-4-6-12/h2-9,16-17H,10H2,1H3,(H,18,19)
InChIKey
LAMDOHSZMCNSRL-UHFFFAOYSA-N
Canonic Smiles
O=C1CNC(c2c(N1)ccc(c2)C)c1ccccc1
Isomeric Smiles
c12C(NCC(=O)Nc1ccc(c2)C)c1ccccc1
Calculated Properties
Provided by Enamine
CLogP
2.54
H Donor
2
Polar Surface Area
41.13
Rotatable Bonds
1
JChem
Log P
2.77
LogD (pH = 7.4)
2.75
LogD (pH = 5.5)
2.11
Rotatable Bonds
1
H Donor
2
H Acceptors
2
Polar Surface Area
41.13
Molar Refractivity
76
Polarizability
27.74
Acid pKa
13.29
Lipinski's Rule of Five
true
LOG S
-3.45
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...