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115204-76-7 | Benzonitrile, 4-[(2,6-dichloro-9H-purin-9-yl)methyl]-
CAS No: 115204-76-7 Catalog No: AG000GF8 MDL No:
Product Description
Catalog Number:
AG000GF8
Chemical Name:
Benzonitrile, 4-[(2,6-dichloro-9H-purin-9-yl)methyl]-
CAS Number:
115204-76-7
Molecular Formula:
C13H7Cl2N5
Molecular Weight:
304.1342
IUPAC Name:
4-[(2,6-dichloropurin-9-yl)methyl]benzonitrile
InChI:
InChI=1S/C13H7Cl2N5/c14-11-10-12(19-13(15)18-11)20(7-17-10)6-9-3-1-8(5-16)2-4-9/h1-4,7H,6H2
InChI Key:
VZOAGHRMLRLXBE-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)Cn1cnc2c1nc(Cl)nc2Cl
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.008g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
304.134g/mol
Monoisotopic Mass:
303.008g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
67.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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