Geometry & MOs

Info

ID:

433620

PubChem CID:

135173760

Reduced:

ClO3N9C38H42 (1)

Stoich.:

AB3C9D38E42 (1)

Weight, g/mol:

684.2728

ΔHf, kcal/mol:

-26.74

Dipole, Da:

0.77

IP(EA), eV:

 -8.52(-0.86)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[8-[2-chloro-3-[2-methyl-3-[[3-(pyrrolidin-1-ylmethyl)-1,7-naphthyridin-8-yl]amino]phenyl]anilino]-1,7-naphthyridin-3-yl]methyl]azetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1NC2=NC=NC3=C2N=CC(=C3)CN4CCCC4)C5=C(C(=CC=C5)NC(=O)C6=NC7=C(N6C)CCN(C7)C(=O)OC(C)(C)C)Cl

DOS

IR

Vibrations