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89406-21-3 | Phenol, 2-(2,3-dihydro-4-phenyl-1,5-benzothiazepin-2-yl)-
CAS No: 89406-21-3 Catalog No: AG004NDL MDL No:
Product Description
Catalog Number:
AG004NDL
Chemical Name:
Phenol, 2-(2,3-dihydro-4-phenyl-1,5-benzothiazepin-2-yl)-
CAS Number:
89406-21-3
Molecular Formula:
C21H17NOS
Molecular Weight:
331.4308
IUPAC Name:
2-(4-phenyl-2,3-dihydro-1,5-benzothiazepin-2-yl)phenol
InChI:
InChI=1S/C21H17NOS/c23-19-12-6-4-10-16(19)21-14-18(15-8-2-1-3-9-15)22-17-11-5-7-13-20(17)24-21/h1-13,21,23H,14H2
InChI Key:
PACVKGUNRTVVFI-UHFFFAOYSA-N
SMILES:
Oc1ccccc1C1Sc2ccccc2N=C(C1)c1ccccc1
Properties
Complexity:
445
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.103g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
331.433g/mol
Monoisotopic Mass:
331.103g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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