Geometry & MOs

Info

ID:	316145
PubChem CID:	126630205
Reduced:	BrNO2C22H26 (1)
Stoich.:	ABC2D22E26 (1)
Weight, g/mol:	551.310769
ΔH_f, kcal/mol:	-81.38
Dipole, Da:	0.88
IP(EA), eV:	-9.15(-0.18)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[2-[[2-[[(E,2S)-2-ethyl-4-(2-ethylquinolin-7-yl)but-3-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCC1(CCC2=CC=CC=C2C1)C3=CC(=CC=C3)Br

DOS

IR

Vibrations