Geometry & MOs

Info

ID:

433697

PubChem CID:

135173837

Reduced:

ClO4N7C35H38 (1)

Stoich.:

AB4C7D35E38 (1)

Weight, g/mol:

564.267131

ΔHf, kcal/mol:

-83.87

Dipole, Da:

5.21

IP(EA), eV:

 -8.14(-0.91)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-1-[[8-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]anilino]-4a,8a-dihydro-1,7-naphthyridin-3-yl]methyl]pyrrolidin-3-ol

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC2=NC=CC3=CC(=CN=C32)CO)C4=C(C(=CC=C4)NC(=O)C5=NC6=C(N5C)CCN(C6)C(O)OC(C)(C)C)Cl

DOS

IR

Vibrations