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72360-92-0 | 2-(7-methoxy-10-methyl-10h-phenothiazin-2-yl)propanoic acid- 2-(acetyloxy)benzoic acid(1:1)
CAS No: 72360-92-0 Catalog No: AG005HZM MDL No:
Product Description
Catalog Number:
AG005HZM
Chemical Name:
2-(7-methoxy-10-methyl-10h-phenothiazin-2-yl)propanoic acid- 2-(acetyloxy)benzoic acid(1:1)
CAS Number:
72360-92-0
Molecular Formula:
C26H25NO7S
Molecular Weight:
495.5442
IUPAC Name:
2-acetyloxybenzoic acid;2-(7-methoxy-10-methylphenothiazin-2-yl)propanoic acid
InChI:
InChI=1S/C17H17NO3S.C9H8O4/c1-10(17(19)20)11-4-7-15-14(8-11)18(2)13-6-5-12(21-3)9-16(13)22-15;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h4-10H,1-3H3,(H,19,20);2-5H,1H3,(H,11,12)
InChI Key:
RNBWPORDGUFWRB-UHFFFAOYSA-N
SMILES:
CC(=O)Oc1ccccc1C(=O)O.COc1ccc2c(c1)Sc1c(N2C)cc(cc1)C(C(=O)O)C
Properties
Complexity:
630
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
495.135g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
495.546g/mol
Monoisotopic Mass:
495.135g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
139A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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