Geometry & MOs

Info

ID:	327528
PubChem CID:	126690245
Reduced:	ClS3N7O9H22C30 (1)
Stoich.:	AB3C7D9E22F30 (1)
Weight, g/mol:	220.157563
ΔH_f, kcal/mol:	-160.73
Dipole, Da:	2.77
IP(EA), eV:	-8.76(-2.37)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-4-amino-3-[[(Z,2E)-2-ethylidenehex-3-enyl]iminomethyl]but-3-en-2-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=C4C(=C(C=C3)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)C=CC=C4S(=O)(=O)O

DOS

IR

Vibrations