Geometry & MOs

Info

ID:	237731
PubChem CID:	92721109
Reduced:	O4N7C23H25 (1)
Stoich.:	A4B7C23D25 (1)
Weight, g/mol:	379.135448
ΔH_f, kcal/mol:	-17.86
Dipole, Da:	7.88
IP(EA), eV:	-8.8(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)(C)C1=NN(C(=C1[N+](=O)[O-])[C@H]2C3=C4C(=CN3C5=CC=CC=C5N2)C(=O)N(C(=O)N4C)C)C

DOS

IR

Vibrations