Geometry & MOs

Info

ID:	38993
PubChem CID:	8138307
Reduced:	N3O4C17H19 (1)
Stoich.:	A3B4C17D19 (1)
Weight, g/mol:	353.071324
ΔH_f, kcal/mol:	-76.7
Dipole, Da:	2.09
IP(EA), eV:	-8.48(-0.75)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4,6-diamino-1,3,5-triazin-2-yl)methyl 4-(4-chlorophenyl)sulfanylbutanoate

Drug info:

PubChemData

Smile

CCOC1=C(C=CC(=C1)/C=C/C(=O)NNC(=O)C2=CC=CN2)OC

DOS

IR

Vibrations