Geometry & MOs

Info

ID:

57445

PubChem CID:

22395939

Reduced:

S3N5O10C45H45 (1)

Stoich.:

A3B5C10D45E45 (1)

Weight, g/mol:

330.103814

ΔHf, kcal/mol:

-287.41

Dipole, Da:

5.73

IP(EA), eV:

 -8.72(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2-amino-3-thiophen-2-ylpropanoyl) 1,2,3,4-tetrahydroisoquinoline-3-carboxylate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N3CCSC3C(=O)N(C(CC4=CC5=CC=CC=C5C=C4)C(=O)O)C(=O)C6N(CCS6)S(=O)(=O)C7=CC(=C(C=C7)OC)OC

DOS

IR

Vibrations