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Home > Indoles and Oxindole > 104053-81-8
104053-81-8 | 1H-Pyrimido[5,4-b]indole-2,4(3H,5H)-dione, 3-phenyl-
CAS No: 104053-81-8 Catalog No: AG008553 MDL No:
Product Description
Catalog Number:
AG008553
Chemical Name:
1H-Pyrimido[5,4-b]indole-2,4(3H,5H)-dione, 3-phenyl-
CAS Number:
104053-81-8
Molecular Formula:
C16H11N3O2
Molecular Weight:
277.2774
IUPAC Name:
3-phenyl-1,5-dihydropyrimido[5,4-b]indole-2,4-dione
InChI:
InChI=1S/C16H11N3O2/c20-15-14-13(11-8-4-5-9-12(11)17-14)18-16(21)19(15)10-6-2-1-3-7-10/h1-9,17H,(H,18,21)
InChI Key:
ONIBTDPQJAKLCZ-UHFFFAOYSA-N
SMILES:
O=c1[nH]c2c3ccccc3[nH]c2c(=O)n1c1ccccc1
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
277.085g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
277.283g/mol
Monoisotopic Mass:
277.085g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
65.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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