Geometry & MOs

Info

ID:	81008
PubChem CID:	49854248
Reduced:	ClSN5O5C23H28 (1)
Stoich.:	ABC5D5E23F28 (1)
Weight, g/mol:	509.113582
ΔH_f, kcal/mol:	-150.05
Dipole, Da:	4.57
IP(EA), eV:	-8.66(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[[5-chloro-2-[3-(hydroxymethyl)-2,5-dimethoxyanilino]pyrimidin-4-yl]amino]-5-methoxyphenyl]methanesulfonamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1OCC(C)(C)O)NC2=NC=C(C(=N2)NC3=C(C=C(C=C3)OC)NS(=O)(=O)C)Cl

DOS

IR

Vibrations