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1260637-05-5 | 1,4-Benzoxazepine-4,5(5H)-dicarboxylic acid, 2,3-dihydro-, 4-methyl ester
CAS No: 1260637-05-5 Catalog No: AG000QWS MDL No:
Product Description
Catalog Number:
AG000QWS
Chemical Name:
1,4-Benzoxazepine-4,5(5H)-dicarboxylic acid, 2,3-dihydro-, 4-methyl ester
CAS Number:
1260637-05-5
Molecular Formula:
C12H12NO5-
Molecular Weight:
250.2274
IUPAC Name:
N-(2,3-dimethylphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
InChI:
InChI=1S/C19H24N2O3S/c1-13-9-11-17(12-10-13)21(25(5,23)24)16(4)19(22)20-18-8-6-7-14(2)15(18)3/h6-12,16H,1-5H3,(H,20,22)
InChI Key:
SYFANJAFIVCUII-UHFFFAOYSA-N
SMILES:
COC(=O)N1CCOc2c(C1C(=O)[O-])cccc2
Properties
Complexity:
550
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.151g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
360.472g/mol
Monoisotopic Mass:
360.151g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
74.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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