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2138166-16-0 | 9-bromo-5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid
CAS No: 2138166-16-0 Catalog No: AG01ELB3 MDL No:MFCD31451467
Product Description
Catalog Number:
AG01ELB3
Chemical Name:
9-bromo-5-oxo-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxylic acid
CAS Number:
2138166-16-0
Molecular Formula:
C10H8BrNO4
Molecular Weight:
286.0788
MDL Number:
MFCD31451467
IUPAC Name:
9-bromo-5-oxo-3,4-dihydro-2H-1,4-benzoxazepine-7-carboxylic acid
InChI:
InChI=1S/C10H8BrNO4/c11-7-4-5(10(14)15)3-6-8(7)16-2-1-12-9(6)13/h3-4H,1-2H2,(H,12,13)(H,14,15)
InChI Key:
UHGGLIKPXDQJTP-UHFFFAOYSA-N
SMILES:
O=C1NCCOc2c1cc(cc2Br)C(=O)O
Properties
Complexity:
309
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
284.964g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
286.081g/mol
Monoisotopic Mass:
284.964g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
75.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.2
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