Geometry & MOs

Info

ID:	242779
PubChem CID:	99206265
Reduced:	SN2O2C20H22 (1)
Stoich.:	AB2C2D20E22 (1)
Weight, g/mol:	373.146013
ΔH_f, kcal/mol:	-41.99
Dipole, Da:	5.22
IP(EA), eV:	-8.79(-0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 5-methyl-1-[4-(1,4-thiazepane-4-carbonyl)phenyl]pyrazole-4-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCCSCC2)NC(=O)C3=CC=CC=C3

DOS

IR

Vibrations