Geometry & MOs

Info

ID:	237739
PubChem CID:	92721179
Reduced:	SO2N3C21H21 (1)
Stoich.:	AB2C3D21E21 (1)
Weight, g/mol:	343.099063
ΔH_f, kcal/mol:	12.83
Dipole, Da:	6.76
IP(EA), eV:	-8.69(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-4-(3-methoxy-4-prop-2-ynoxyphenyl)-3-methyl-2,4-dihydro-1H-pyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)COC2=CC=C(C=C2)[C@H]3C4=C(NNC4=NC(=O)CS3)C

DOS

IR

Vibrations