Geometry & MOs

Info

ID:	219859
PubChem CID:	85164973
Reduced:	ISO9C23H29 (1)
Stoich.:	ABC9D23E29 (1)
Weight, g/mol:	607.13517
ΔH_f, kcal/mol:	-300.72
Dipole, Da:	2.84
IP(EA), eV:	-8.72(-0.9)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 2-[[2-[[2-[(5-bromo-2-hydroxybenzoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate

Drug info:

PubChemData

Smile

COC1=CC(=CC(=C1OC)OC)C2CCC(O2)C3=CC(=C(C(=C3)I)OCCOS(=O)(=O)C)OC

DOS

IR

Vibrations