Geometry & MOs

Info

ID:	381471
PubChem CID:	134972222
Reduced:	N2O4C11H14 (1)
Stoich.:	A2B4C11D14 (1)
Weight, g/mol:	510.197063
ΔH_f, kcal/mol:	-70.73
Dipole, Da:	6.35
IP(EA), eV:	-8.97(-1.7)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[[3-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]-4-methylsulfanylbutanoic acid

Drug info:

PubChemData

Smile

CN(C)CCC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O

DOS

IR

Vibrations