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131403-79-7 | Pyrrolo[2,1-d][1,5]benzothiazepin-7-ol, 6,7-dihydro-6-(4-methoxyphenyl)-, cis- (9CI)
CAS No: 131403-79-7 Catalog No: AG000W4E MDL No:
Product Description
Catalog Number:
AG000W4E
Chemical Name:
Pyrrolo[2,1-d][1,5]benzothiazepin-7-ol, 6,7-dihydro-6-(4-methoxyphenyl)-, cis- (9CI)
CAS Number:
131403-79-7
Molecular Formula:
C19H17NO2S
Molecular Weight:
323.4088
IUPAC Name:
6-(4-methoxyphenyl)-6,7-dihydropyrrolo[2,1-d][1,5]benzothiazepin-7-ol
InChI:
InChI=1S/C19H17NO2S/c1-22-14-10-8-13(9-11-14)19-18(21)16-6-4-12-20(16)15-5-2-3-7-17(15)23-19/h2-12,18-19,21H,1H3
InChI Key:
BGBGSDYFNXHIKG-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)[C@@H]1Sc2ccccc2n2c([C@@H]1O)ccc2
Properties
Complexity:
399
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.098g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
323.41g/mol
Monoisotopic Mass:
323.098g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
59.7A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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