Geometry & MOs

Info

ID:	49371
PubChem CID:	11532930
Reduced:	N2S2O7C20H27 (1)
Stoich.:	A2B2C7D20E27 (1)
Weight, g/mol:	471.161663
ΔH_f, kcal/mol:	-244.48
Dipole, Da:	8.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.907145
Charge, e:	0

Chem-info

IUPAC name:

butyl 2-[(8-cyano-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carbonyl)amino]-1,3-thiazole-4-carboxylate

Drug info:

PubChemData

Smile

CC(=CCC/C(=C/CC1=C(C(=O)C2=C(C1=O)NCCS2(=O)=O)NCCS(=O)(=O)[O-])/C)C

DOS

IR

Vibrations