Geometry & MOs

Info

ID:	449606
PubChem CID:	135300022
Reduced:	FO2C21H31 (1)
Stoich.:	AB2C21D31 (1)
Weight, g/mol:	448.123694
ΔH_f, kcal/mol:	-156.91
Dipole, Da:	2.07
IP(EA), eV:	-8.38(0.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3S)-5-(4-chlorophenyl)-1-ethanimidoyl-3,6-dimethyl-7-[2-(3-methylimidazol-4-yl)ethynyl]-3H-thieno[2,3-e][1,4]diazepin-2-imine

Drug info:

PubChemData

Smile

CC(CCOC1=CC2=C(CC3(C2(C)C)CCC(CC3)OC)C=C1)F

DOS

IR

Vibrations