Geometry & MOs

Info

ID:	237710
PubChem CID:	92720993
Reduced:	OSN5C21H23 (1)
Stoich.:	ABC5D21E23 (1)
Weight, g/mol:	363.140533
ΔH_f, kcal/mol:	55.97
Dipole, Da:	5.19
IP(EA), eV:	-8.64(-0.69)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4S)-4-(4-ethylphenyl)-3-methyl-1-phenyl-2,4-dihydropyrazolo[3,4-e][1,4]thiazepin-7-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)[C@H]2C3=C(NN(C3=NC(=O)CS2)C4=NC(=CC(=N4)C)C)C)C

DOS

IR

Vibrations