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121405-70-7 | Phenol, 2-[2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4-yl]-
CAS No: 121405-70-7 Catalog No: AG007Q9I MDL No:MFCD00208167
Product Description
Catalog Number:
AG007Q9I
Chemical Name:
Phenol, 2-[2,3-dihydro-2-(4-methoxyphenyl)-1,5-benzothiazepin-4-yl]-
CAS Number:
121405-70-7
Molecular Formula:
C22H19NO2S
Molecular Weight:
361.4568
MDL Number:
MFCD00208167
IUPAC Name:
2-[2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
InChI:
InChI=1S/C22H19NO2S/c1-25-16-12-10-15(11-13-16)22-14-19(17-6-2-4-8-20(17)24)23-18-7-3-5-9-21(18)26-22/h2-13,22,24H,14H2,1H3
InChI Key:
NURKBLZKRNZLHL-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1Sc2ccccc2N=C(C1)c1ccccc1O
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
361.114g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
361.459g/mol
Monoisotopic Mass:
361.114g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
67.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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