Geometry & MOs

Info

ID:	81801
PubChem CID:	49855176
Reduced:	S2N3O5C37H44 (1)
Stoich.:	A2B3C5D37E44 (1)
Weight, g/mol:	437.072467
ΔH_f, kcal/mol:	-125.14
Dipole, Da:	3.93
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.717294
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-chloro-2-(2-fluoroanilino)pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide

Drug info:

PubChemData

Smile

CC1(C2=C(N=C1/C=C/C=C/C=C/3\C(C4=C(N3CCCCCC(=O)O)C=CC(=C4)C5=CC=CS5)(C)C)[N+](=CC=C2)CCCS(=O)(=O)O)C

DOS

IR

Vibrations