Geometry & MOs

Info

ID:	226382
PubChem CID:	87351514
Reduced:	AlNC13H29 (1)
Stoich.:	ABC13D29 (1)
Weight, g/mol:	456.986624
ΔH_f, kcal/mol:	-32.36
Dipole, Da:	1.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756592
Charge, e:	0

Chem-info

IUPAC name:

N-[2-chloro-3-[(2E)-2-(2-chloro-1H-pyrimidin-6-ylidene)acetyl]phenyl]-2,5-difluorobenzenesulfonamide

Drug info:

PubChemData

Smile

CC[Al]CC.CC1(CCCC(N1)(C)C)C

DOS

IR

Vibrations