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1630101-74-4 | Benzoic acid, 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-, ethyl ester
CAS No: 1630101-74-4 Catalog No: AG001TMA MDL No:
Product Description
Catalog Number:
AG001TMA
Chemical Name:
Benzoic acid, 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-, ethyl ester
CAS Number:
1630101-74-4
Molecular Formula:
C16H13BrN2O3
Molecular Weight:
361.1900
IUPAC Name:
ethyl 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
InChI:
InChI=1S/C16H13BrN2O3/c1-2-21-16(20)13-4-3-11(17)8-14(13)22-12-7-10-5-6-18-15(10)19-9-12/h3-9H,2H2,1H3,(H,18,19)
InChI Key:
QIMBNSRXYQXRGU-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1ccc(cc1Oc1cnc2c(c1)cc[nH]2)Br
Properties
Complexity:
396
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
360.011g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
361.195g/mol
Monoisotopic Mass:
360.011g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
64.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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