Molecule

ID:130948

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₅N₃O₅S
Molecular Mass
323.409
Exact Mass
323.15149192
Charge
0
InChI
InChI=1S/C11H23N3O3S.CH2O2/c1-18-7-5-9(11(16)17)14-10(15)8(13)4-2-3-6-12;2-1-3/h8-9H,2-7,12-13H2,1H3,(H,14,15)(H,16,17);1H,(H,2,3)/t8-,9-;/m0./s1
InChIKey
HXZZLJUGWDVAGV-OZZZDHQUSA-N
Canonic Smiles
CSCC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N.OC=O
Isomeric Smiles
CSCC[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)N.C(=O)O
Calculated Properties
JChem
Acid pKa
3.7482955
H Acceptors
5
H Donor
4
LogD (pH = 5.5)
-5.5440507
LogD (pH = 7.4)
-3.925217
Log P
-2.9812882
Molar Refractivity
72.1956
Polarizability
28.859917
Polar Surface Area
118.44
Rotatable Bonds
10
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