Molecule

ID:62670

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₃O₄S
Molecular Mass
327.39924
Exact Mass
327.12527717
Charge
0
InChI
InChI=1S/C14H21N3O4S/c1-10-9-12(3-4-13(18)19)16-14(15-10)11-5-7-17(8-6-11)22(2,20)21/h9,11H,3-8H2,1-2H3,(H,18,19)
InChIKey
LBQDEVXXUWSBQP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cc(C)nc(n1)C1CCN(CC1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CCC(c2nc(cc(n2)C)CCC(=O)O)CC1)C
Calculated Properties
JChem
Acid pKa
4.0370297
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-1.3578721
LogD (pH = 7.4)
-3.0435097
Log P
0.11994962
Molar Refractivity
81.0215
Polarizability
32.073467
Polar Surface Area
100.46
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