Molecule
ID:73604
General Information
Molecular Formula
C₁₆H₁₇N₃O₂
Molecular Mass
283.32508
Exact Mass
283.1320768
Charge
0
InChI
InChI=1S/C16H17N3O2/c20-16(21)13-6-7-15(18-10-13)19-9-8-17-14(11-19)12-4-2-1-3-5-12/h1-7,10,14,17H,8-9,11H2,(H,20,21)
InChIKey
XQZPMWAWYUHYSA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(nc1)N1CCNC(C1)c1ccccc1
Isomeric Smiles
N1(c2ccc(cn2)C(=O)O)CC(c2ccccc2)NCC1
Calculated Properties
JChem
Acid pKa
1.8785232
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.15954393
LogD (pH = 7.4)
-0.13515836
Log P
-0.11853896
Molar Refractivity
80.9376
Polarizability
30.64869
Polar Surface Area
65.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
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...