Geometry & MOs

Info

ID:	307715
PubChem CID:	125308547
Reduced:	O2N3C16H21 (1)
Stoich.:	A2B3C16D21 (1)
Weight, g/mol:	609.190672
ΔH_f, kcal/mol:	-4.7
Dipole, Da:	4.48
IP(EA), eV:	-8.56(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(E)-N-[anilino-[[4-oxo-6-[(1-phenyltetrazol-5-yl)sulfanylmethyl]-5H-pyrimidin-2-yl]amino]methylidene]-3-(3,4-dimethoxyphenyl)prop-2-enamide

Drug info:

PubChemData

Smile

COC1=CC=CC=C1OCCC2=NN=C(C2)[C@@H]3CCNC3

DOS

IR

Vibrations