Geometry & MOs

Info

ID:	444905
PubChem CID:	135263907
Reduced:	ON2C11H13 (2)
Stoich.:	AB2C11D13 (2)
Weight, g/mol:	378.205576
ΔH_f, kcal/mol:	-14.1
Dipole, Da:	6.05
IP(EA), eV:	-9.06(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoic acid

Drug info:

PubChemData

Smile

CCN1C2=C(C(=C(C=C2)C(C3=CC4=C(CCNC4)C=C3)C(C)C(=O)O)C)N=N1

DOS

IR

Vibrations