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325850-81-5 | 2-[3-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-propylsulfanyl]-benzoic acid
CAS No: 325850-81-5 Catalog No: AG00C9GE MDL No:MFCD01115892
Product Description
Catalog Number:
AG00C9GE
Chemical Name:
2-[3-(1,3-Dioxo-1H,3H-benzo[de]isoquinolin-2-yl)-propylsulfanyl]-benzoic acid
CAS Number:
325850-81-5
Molecular Formula:
C22H17NO4S
Molecular Weight:
391.4397
MDL Number:
MFCD01115892
IUPAC Name:
2-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propylsulfanyl]benzoic acid
InChI:
InChI=1S/C22H17NO4S/c24-20-16-9-3-6-14-7-4-10-17(19(14)16)21(25)23(20)12-5-13-28-18-11-2-1-8-15(18)22(26)27/h1-4,6-11H,5,12-13H2,(H,26,27)
InChI Key:
GMVZUCHUOYUMLL-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1SCCCn1c(=O)c2cccc3c2c(c1=O)ccc3
UNII:
M3L07R4ZEP
Properties
Complexity:
594
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
391.088g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
391.441g/mol
Monoisotopic Mass:
391.088g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
100A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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