Geometry & MOs

Info

ID:

444935

PubChem CID:

135264016

Reduced:

O5N9C48H73 (1)

Stoich.:

A5B9C48D73 (1)

Weight, g/mol:

495.263425

ΔHf, kcal/mol:

-204.53

Dipole, Da:

13.32

IP(EA), eV:

 -8.18(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanamide

Drug info:

PubChemData

Smile

CCCCCC1=CC2=C(C=CC=C2N=C1N)CCCCCN(CC3=CC=C(C=C3)NC[C@H](CCCNC(=O)N)NC[C@H](C(C)C)NCCCCCCN4C(=O)C=CC4=O)C(=O)O

DOS

IR

Vibrations