Geometry & MOs

Info

ID:	46100
PubChem CID:	10521534
Reduced:	ON2C23H26 (1)
Stoich.:	AB2C23D26 (1)
Weight, g/mol:	347.105211
ΔH_f, kcal/mol:	49.8
Dipole, Da:	4.94
IP(EA), eV:	-7.89(0.27)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methyl-2-methylsulfanyl-6-(4-nitrophenyl)-7,8,9,9a-tetrahydro-4aH-pyrimido[4,5-b][1,4]diazepin-4-one

Drug info:

PubChemData

Smile

CC(CC1=CC2=C(N1)C=CC(=C2)OCC3=CC=CC=C3)N(C)CC=C=C

DOS

IR

Vibrations