Geometry & MOs

Info

ID:	179344
PubChem CID:	76468882
Reduced:	ClO3N6C36H49 (1)
Stoich.:	AB3C6D36E49 (1)
Weight, g/mol:	584.289974
ΔH_f, kcal/mol:	-103.32
Dipole, Da:	4.18
IP(EA), eV:	-8.7(-0.63)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-benzyl-3-[2-(1H-indol-3-yl)-1-[4-[(4-methoxyphenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl]urea

Drug info:

PubChemData

Smile

CC(=O)N(CC1=CC=CC=C1)C(C2=C(NC3=C2C=CC(=C3)Cl)C(=O)N4CCC(C4)N(C)CCCN(C)C)C(=O)NC5CCCCC5

DOS

IR

Vibrations