Geometry & MOs

Info

ID:	445946
PubChem CID:	135269995
Reduced:	OSF2N6C26H28 (1)
Stoich.:	ABC2D6E26F28 (1)
Weight, g/mol:	488.199445
ΔH_f, kcal/mol:	-16.59
Dipole, Da:	4.57
IP(EA), eV:	-8.61(-1.33)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-3-amino-N-(1,3-benzothiazol-2-yl)-2-[1-[4-(1,4-diazepane-1-carbonyl)phenyl]prop-2-enylideneamino]but-2-enamide

Drug info:

PubChemData

Smile

CCC(C)SC1=CC=C(C=C1)C2=CN=C(C(=N2)C3=NN=C(O3)C4=C(C=C(C=C4)CNCC(C)F)F)N

DOS

IR

Vibrations