Molecule

ID:37790

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₂O₃S
Molecular Mass
296.3852
Exact Mass
296.11946351
Charge
0
InChI
InChI=1S/C14H20N2O3S/c1-8(14(18)19)11-4-6-16(7-5-11)13(17)12-9(2)15-10(3)20-12/h8,11H,4-7H2,1-3H3,(H,18,19)
InChIKey
JTABEIOXUSULHN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(C1CCN(CC1)C(=O)c1sc(nc1C)C)C
Isomeric Smiles
c1(C(=O)N2CCC(CC2)C(C(=O)O)C)c(nc(s1)C)C
Calculated Properties
JChem
Acid pKa
4.191384
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.2121851
LogD (pH = 7.4)
-1.9224122
Log P
1.1216037
Molar Refractivity
76.486
Polarizability
29.085285
Polar Surface Area
70.5
Rotatable Bonds
3
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