Molecule

ID:37772

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅N₃O₄S
Molecular Mass
369.3944
Exact Mass
369.07832698
Charge
0
InChI
InChI=1S/C18H15N3O4S/c1-25-14-4-2-3-11(9-14)10-15-20-21-17(26-15)16(22)19-13-7-5-12(6-8-13)18(23)24/h2-9H,10H2,1H3,(H,19,22)(H,23,24)
InChIKey
ABKGWIFSXQVARV-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)Cc1nnc(s1)C(=O)Nc1ccc(cc1)C(=O)O
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)C(=O)O)Cc1cccc(c1)OC
Calculated Properties
JChem
Acid pKa
4.148043
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.3070469
LogD (pH = 7.4)
-0.39435893
Log P
2.6750379
Molar Refractivity
99.2819
Polarizability
36.148575
Polar Surface Area
101.41
Rotatable Bonds
6
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