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20044-87-5 | Methanone, (3,4-dihydro-4-phenyl-1,5-benzothiazepin-5(2H)-yl)(4-nitrophenyl)-
CAS No: 20044-87-5 Catalog No: AG002CS6 MDL No:
Product Description
Catalog Number:
AG002CS6
Chemical Name:
Methanone, (3,4-dihydro-4-phenyl-1,5-benzothiazepin-5(2H)-yl)(4-nitrophenyl)-
CAS Number:
20044-87-5
Molecular Formula:
C22H18N2O3S
Molecular Weight:
390.4549
IUPAC Name:
ethyl 2-(3-hydroxy-4-methoxyphenyl)acetate
InChI:
InChI=1S/C11H14O4/c1-3-15-11(13)7-8-4-5-10(14-2)9(12)6-8/h4-6,12H,3,7H2,1-2H3
InChI Key:
CGJQVOJDMAEWNW-UHFFFAOYSA-N
SMILES:
O=C(N1C(CCSc2c1cccc2)c1ccccc1)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
205
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
210.089g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
210.229g/mol
Monoisotopic Mass:
210.089g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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