Geometry & MOs

Info

ID:	422518
PubChem CID:	135117972
Reduced:	SN6O7C35H50 (1)
Stoich.:	AB6C7D35E50 (1)
Weight, g/mol:	339.194677
ΔH_f, kcal/mol:	-272.23
Dipole, Da:	5.28
IP(EA), eV:	-8.94(-0.84)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-(2-ethylbenzoyl)-1,4-diazepan-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone

Drug info:

PubChemData

Smile

CC[C@H](C)C1C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCCCN(CC2=CC=C(C=C2)C(=O)N1)S(=O)(=O)N3CCCC3)C)CC4=CC=C(C=C4)OC

DOS

IR

Vibrations