Geometry & MOs

Info

ID:	427351
PubChem CID:	135157488
Reduced:	BrClOSN2C10H18 (1)
Stoich.:	ABCDE2F10G18 (1)
Weight, g/mol:	407.220892
ΔH_f, kcal/mol:	-5.09
Dipole, Da:	5.31
IP(EA), eV:	-7.29(-0.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1,2,3,4,6,7,8,9,10,10a-decahydropyrimido[1,2-a][1,4]diazepin-2-yl 2-(3-benzoylphenyl)propanoate

Drug info:

PubChemData

Smile

CS(C)(C)CCOCN1C=C(N=C1CCl)Br

DOS

IR

Vibrations