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123148-78-7 | 7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-5-iodo-
CAS No: 123148-78-7 Catalog No: AG000K29 MDL No:MFCD09263258
Product Description
Catalog Number:
AG000K29
Chemical Name:
7H-Pyrrolo[2,3-d]pyrimidine, 4-chloro-5-iodo-
CAS Number:
123148-78-7
Molecular Formula:
C6H3ClIN3
Molecular Weight:
279.4656
MDL Number:
MFCD09263258
IUPAC Name:
4-chloro-5-iodo-7H-pyrrolo[2,3-d]pyrimidine
InChI:
InChI=1S/C6H3ClIN3/c7-5-4-3(8)1-9-6(4)11-2-10-5/h1-2H,(H,9,10,11)
InChI Key:
CBWBJFJMNBPWAL-UHFFFAOYSA-N
SMILES:
Ic1c[nH]c2c1c(Cl)ncn2
Properties
Complexity:
157
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.906g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.465g/mol
Monoisotopic Mass:
278.906g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
41.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Large-scale application of high-throughput molecular mechanics with Poisson-Boltzmann surface area for routine physics-based scoring of protein-ligand complexes. | Journal of medicinal chemistry 20090528 |
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