Geometry & MOs

Info

ID:	159537
PubChem CID:	57288429
Reduced:	NO3C10H13 (2)
Stoich.:	AB3C10D13 (2)
Weight, g/mol:	476.227099
ΔH_f, kcal/mol:	-207.11
Dipole, Da:	5.35
IP(EA), eV:	-8.58(-0.29)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-(but-3-enoxycarbonylamino)-3-[[2-hydroxy-4-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethoxy]benzoyl]amino]propanoic acid

Drug info:

PubChemData

Smile

CC(C(=O)N)OC1=CC=C(C=C1)OCCNCC(COC2=CC=C(C=C2)O)O

DOS

IR

Vibrations