Geometry & MOs

Info

ID:	187051
PubChem CID:	77526475
Reduced:	ClON4C27H33 (1)
Stoich.:	ABC4D27E33 (1)
Weight, g/mol:	428.257612
ΔH_f, kcal/mol:	20.58
Dipole, Da:	10.23
IP(EA), eV:	-8.65(-0.96)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-tert-butyl-7-[3-(dimethylamino)pyrrolidin-1-yl]-5-methyl-6-(2-phenylethenyl)-1,3-benzoxazole-4-carbonitrile

Drug info:

PubChemData

Smile

CC1=C(C(=C2C(=C1C#N)N=C(O2)C(C)(C)C)N3CCC(C3)N(C)C)C=CC4=CC=CC=C4.Cl

DOS

IR

Vibrations