Geometry & MOs

Info

ID:	444947
PubChem CID:	135264033
Reduced:	NO5C30H31 (1)
Stoich.:	AB5C30D31 (1)
Weight, g/mol:	469.21139
ΔH_f, kcal/mol:	-164.2
Dipole, Da:	7.67
IP(EA), eV:	-8.72(-0.07)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(pyridine-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

Drug info:

PubChemData

Smile

CC1=C(C=C(C=C1)C(=O)N2CCC3=C(C2)C=C(C=C3)C(CC(=O)O)C4=CC5=C(C=C4C)OCCO5)C

DOS

IR

Vibrations