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1246815-13-3 | Lamotrigine-13C3,d3
CAS No: 1246815-13-3 Catalog No: AG000MM5 MDL No:
Product Description
Catalog Number:
AG000MM5
Chemical Name:
Lamotrigine-13C3,d3
CAS Number:
1246815-13-3
Molecular Formula:
C9H4Cl2D3N5
Molecular Weight:
262.0878
IUPAC Name:
6-(2,3-dichloro-4,5,6-trideuteriophenyl)-(3,5,6-13C3)1,2,4-triazine-3,5-diamine
InChI:
InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)/i1D,2D,3D,7+1,8+1,9+1
InChI Key:
PYZRQGJRPPTADH-MKOZQUTQSA-N
SMILES:
c1([2H])c([2H])c(Cl)c(c(c1[2H])[13c]1nn[13c](n[13c]1N)N)Cl
Properties
Complexity:
242
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
261.037g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
6
Molecular Weight:
262.085g/mol
Monoisotopic Mass:
261.037g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
90.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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