Geometry & MOs

Info

ID:	181632
PubChem CID:	76767829
Reduced:	NO5H31C32 (1)
Stoich.:	AB5C31D32 (1)
Weight, g/mol:	612.294785
ΔH_f, kcal/mol:	-56.95
Dipole, Da:	6.48
IP(EA), eV:	-8.81(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[2-[4-[(5,8-diamino-2-benzyl-4-oxooctanoyl)amino]phenyl]ethynyl]-N-(1,4-dihydroxy-2-oxopentan-3-yl)benzamide

Drug info:

PubChemData

Smile

CC(C(C(=O)CO)NC(=O)C1=CC=C(C=C1)C#CC#CC2=CC=C(C=C2)CCCC3=CC=CC=C3OC)O

DOS

IR

Vibrations