Geometry & MOs

Info

ID:

191347

PubChem CID:

78135603

Reduced:

O3N4C21H34 (1)

Stoich.:

A3B4C21D34 (1)

Weight, g/mol:

680.368619

ΔHf, kcal/mol:

-95.2

Dipole, Da:

3.33

IP(EA), eV:

 -9.04(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N,N-dibutyl-1-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-[(4-methoxyphenyl)methylcarbamoylamino]phenyl]-5-methylpyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C2=NOC(=C2)C3CCNCC3

DOS

IR

Vibrations