Geometry & MOs

Info

ID:	177059
PubChem CID:	76131710
Reduced:	FN2O7C18H28 (1)
Stoich.:	AB2C7D18E28 (1)
Weight, g/mol:	524.227099
ΔH_f, kcal/mol:	-371.02
Dipole, Da:	2.72
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754530
Charge, e:	0

Chem-info

IUPAC name:

3-[[2-[2-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]ethyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-oxobutanoic acid

Drug info:

PubChemData

Smile

CCCCCCC(=O)OCCN1C(=O)C(C=[N+](C1=O)C2CC(C(O2)CO)O)F

DOS

IR

Vibrations