Molecule
ID:87082
General Information
Molecular Formula
C₁₅H₁₀ClNO₄S
Molecular Mass
335.7622
Exact Mass
335.00190649
Charge
0
InChI
InChI=1S/C15H10ClNO4S/c16-11-2-5-13(6-3-11)22-14-7-4-12(17(20)21)9-10(14)1-8-15(18)19/h1-9H,(H,18,19)
InChIKey
OINFIUBIQMIRLK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C\c1cc(ccc1Sc1ccc(cc1)Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1ccc(c(c1)/C=C\C(=O)O)Sc1ccc(cc1)Cl)[O-]
Calculated Properties
JChem
Acid pKa
3.3505223
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.734057
LogD (pH = 7.4)
1.4539652
Log P
4.8688645
Molar Refractivity
87.8735
Polarizability
32.60245
Polar Surface Area
83.12
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
Bioactivity
Loading...