Molecule
ID:26673
General Information
Molecular Formula
C₁₈H₁₇N₃OS
Molecular Mass
323.41208
Exact Mass
323.10923318
Charge
0
InChI
InChI=1S/C18H17N3OS/c1-12-15(14-7-3-2-4-8-14)16(17(19)23-12)18(22)21-11-13-6-5-9-20-10-13/h2-10H,11,19H2,1H3,(H,21,22)
InChIKey
FBRHGWSVPWOCRZ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1c(N)sc(c1c1ccccc1)C)NCc1cccnc1
Isomeric Smiles
c1(c(sc(c1c1ccccc1)C)N)C(=O)NCc1cnccc1
Calculated Properties
JChem
Acid pKa
16.025717
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.5424328
LogD (pH = 7.4)
3.6139474
Log P
3.614961
Molar Refractivity
93.6474
Polarizability
36.201736
Polar Surface Area
68.01
Rotatable Bonds
4
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...