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80008-53-3 | Pyrrolo(2,1-d)(1,5)benzothiazepin-7(6H)-one
CAS No: 80008-53-3 Catalog No: AG0055H5 MDL No:
Product Description
Catalog Number:
AG0055H5
Chemical Name:
Pyrrolo(2,1-d)(1,5)benzothiazepin-7(6H)-one
CAS Number:
80008-53-3
Molecular Formula:
C12H9NOS
Molecular Weight:
215.2710
IUPAC Name:
pyrrolo[2,1-d][1,5]benzothiazepin-7-one
InChI:
InChI=1S/C12H9NOS/c14-11-8-15-12-6-2-1-4-10(12)13-7-3-5-9(11)13/h1-7H,8H2
InChI Key:
WRMQVQBFXFIZIY-UHFFFAOYSA-N
SMILES:
O=C1CSc2c(n3c1ccc3)cccc2
NSC Number:
363827
Properties
Complexity:
268
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
215.04g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
215.27g/mol
Monoisotopic Mass:
215.04g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
47.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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