Geometry & MOs

Info

ID:	49959
PubChem CID:	11538379
Reduced:	N3O3C23H25 (1)
Stoich.:	A3B3C23D25 (1)
Weight, g/mol:	391.126695
ΔH_f, kcal/mol:	-13.22
Dipole, Da:	2.86
IP(EA), eV:	-8.26(-1.12)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-N-cyclopropyl-5-(4-fluorophenyl)-3-thiophen-2-yl-3H-pyrido[2,3-e][1,4]diazepine-2,8-diamine

Drug info:

PubChemData

Smile

CN(C)C1=CC=C(C=C1)/C=C/C=C(\C#N)/C(=O)NCC2=C(C(=CC=C2)OC)OC

DOS

IR

Vibrations