Geometry & MOs

Info

ID:	46863
PubChem CID:	10527983
Reduced:	ClO6C25H29 (1)
Stoich.:	AB6C25D29 (1)
Weight, g/mol:	460.177369
ΔH_f, kcal/mol:	-240.96
Dipole, Da:	4.37
IP(EA), eV:	-8.76(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-(2-chlorophenyl)-7-dodecyl-3,4-dihydrothieno[2,3-e][1,4]diazepine-2-thione

Drug info:

PubChemData

Smile

CC[C@H](C)/C=C(/C)\C=C\C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@H]4C(=O)O[C@H](C[C@@]4(O3)O)C)C)Cl

DOS

IR

Vibrations