Geometry & MOs

Info

ID:	219665
PubChem CID:	85164405
Reduced:	N7O7C25H37 (1)
Stoich.:	A7B7C25D37 (1)
Weight, g/mol:	547.315855
ΔH_f, kcal/mol:	-237.29
Dipole, Da:	8.17
IP(EA), eV:	-9.56(-1.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 5,5-dimethyl-2-[1-methyl-3-[(3-methylphenyl)carbamoylamino]-2-oxo-3H-1,4-benzodiazepin-5-yl]azepane-1-carboxylate

Drug info:

PubChemData

Smile

C#CCCCCCCCCC(=O)NCC(=O)NC1C(C(C(OC1C(CO)O)NC2=NC=NC3=C2NC=N3)O)O

DOS

IR

Vibrations