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115220-11-6 | Pentanoic acid, 5-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-, sodium salt (1:1)
CAS No: 115220-11-6 Catalog No: AG000GH3 MDL No:
Product Description
Catalog Number:
AG000GH3
Chemical Name:
Pentanoic acid, 5-[(3-chloro-6,11-dihydro-6-methyl-5,5-dioxidodibenzo[c,f][1,2]thiazepin-11-yl)amino]-, sodium salt (1:1)
CAS Number:
115220-11-6
Molecular Formula:
C19H20ClN2NaO4S
Molecular Weight:
430.8809
IUPAC Name:
sodium;5-[(3-chloro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]pentanoate
InChI:
InChI=1S/C19H21ClN2O4S.Na/c1-22-16-7-3-2-6-14(16)19(21-11-5-4-8-18(23)24)15-10-9-13(20)12-17(15)27(22,25)26;/h2-3,6-7,9-10,12,19,21H,4-5,8,11H2,1H3,(H,23,24);/q;+1/p-1
InChI Key:
GBYSEZGRQUELJJ-UHFFFAOYSA-M
SMILES:
[O-]C(=O)CCCCNC1c2ccccc2N(S(=O)(=O)c2c1ccc(c2)Cl)C.[Na+]
Properties
Complexity:
630
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
430.073g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
430.879g/mol
Monoisotopic Mass:
430.073g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
97.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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