Geometry & MOs

Info

ID:	130026
PubChem CID:	51074664
Reduced:	O2N5C18H27 (1)
Stoich.:	A2B5C18D27 (1)
Weight, g/mol:	333.151098
ΔH_f, kcal/mol:	-33.45
Dipole, Da:	5.26
IP(EA), eV:	-9.3(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-acetyl-N-(3,4-dihydro-2H-thiochromen-4-yl)-1,4-diazepane-1-carboxamide

Drug info:

PubChemData

Smile

CC(C)OCCCNC(=O)N(C)C(C)C1=CC=C(C=C1)N2C=NC=N2

DOS

IR

Vibrations