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1011716-97-4 | Benzoic acid, 4-(4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyriMidin-6-yl)-, Methyl ester
CAS No: 1011716-97-4 Catalog No: AG0003W5 MDL No:
Product Description
Catalog Number:
AG0003W5
Chemical Name:
Benzoic acid, 4-(4,7-dihydro-4-oxo-3H-pyrrolo[2,3-d]pyriMidin-6-yl)-, Methyl ester
CAS Number:
1011716-97-4
Molecular Formula:
C14H11N3O3
Molecular Weight:
269.2554
IUPAC Name:
methyl 4-(4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)benzoate
InChI:
InChI=1S/C14H11N3O3/c1-20-14(19)9-4-2-8(3-5-9)11-6-10-12(17-11)15-7-16-13(10)18/h2-7H,1H3,(H2,15,16,17,18)
InChI Key:
XUUPVSZFBSJLBC-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(cc1)c1[nH]c2c(c1)c(=O)[nH]cn2
Properties
Complexity:
429
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
269.08g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
269.26g/mol
Monoisotopic Mass:
269.08g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
83.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.3
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