Geometry & MOs

Info

ID:	126435
PubChem CID:	50964925
Reduced:	O2N4C21H24 (1)
Stoich.:	A2B4C21D24 (1)
Weight, g/mol:	338.185509
ΔH_f, kcal/mol:	-29.39
Dipole, Da:	5.21
IP(EA), eV:	-8.76(-0.78)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2,3-dimethyl-7-[(1-methylbenzotriazol-5-yl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-one

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)NC(=O)C(C)C)C(=O)N(C)CC2=CN=C3N2C=CC=C3

DOS

IR

Vibrations