C1=CC(=CC(=C1)OCC2=NC3=C(C=CC(=C3)Cl)C=C2)C(SCCC(=O)O)SCCC(=O)O
名称: 3-[2-carboxyethylsulfanyl-[3-[(7-chloroquinolin-2-yl)methoxy]phenyl]methyl]sulfanylpropanoic acid
SMILES: C1=CC(=CC(=C1)OCC2=NC3=C(C=CC(=C3)Cl)C=C2)C(SCCC(=O)O)SCCC(=O)O

Molecular Processing

Molecular formula
C23H22ClNO5S2
Molecular weight
492.02
Exact mass
491.0628
XLogP
5.88
TPSA
96.72
H-bond donors
2
H-bond acceptors
6
Rotatable bonds
12
Heavy atoms
32
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
9
Covalent units
1
Fraction Csp3
0.261
Molar refractivity
129.69

Supplementary Information

InChIKey: XMIFZDOUMOUGOQ-UHFFFAOYSA-N
同義語
CHEMBL125135SCHEMBL9258806XMIFZDOUMOUGOQ-UHFFFAOYSA-NBDBM500012965-(3-(7-chloroquinolin-2-ylmethoxy)phenyl)-4,6-dithianonanedioic acid5-(3-((7-CHLOROQUINOLIN-2-YL-METHYL)OXY)PHENYL)-4,6-DITHIANONANEDIOIC ACID3-{(2-Carboxy-ethylsulfanyl)-[3-(7-chloro-quinolin-2-ylmethoxy)-phenyl]-methylsulfanyl}-propionic acid
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