Molecule

ID:81497

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂ClN₃O₅S
Molecular Mass
417.82298
Exact Mass
417.01861918
Charge
0
InChI
InChI=1S/C18H12ClN3O5S/c1-21(28(26,27)12-5-6-14(19)16(9-12)22(24)25)11-7-10-3-2-4-15-17(10)13(8-11)18(23)20-15/h2-9H,1H3,(H,20,23)
InChIKey
QLYPOGOZERQDMK-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2c3c1cc(cc3ccc2)N(S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)Cl)[N+](=O)[O-])N(c1cc2c3c(ccc2)[nH]c(=O)c3c1)C
Calculated Properties
JChem
Acid pKa
10.740346
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.3367293
LogD (pH = 7.4)
3.3365433
Log P
3.3367317
Molar Refractivity
105.8421
Polarizability
40.651344
Polar Surface Area
112.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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