Geometry & MOs

Info

ID:

435108

PubChem CID:

135180821

Reduced:

ClO2N3C15H15 (2)

Stoich.:

AB2C3D15E15 (2)

Weight, g/mol:

614.181124

ΔHf, kcal/mol:

-51.04

Dipole, Da:

3.39

IP(EA), eV:

 -8.14(-0.78)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(3S,4S)-3-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(6-oxa-2-azaspiro[3.4]octan-2-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxan-4-yl]prop-2-enamide

Drug info:

PubChemData

Smile

CC1=C(C(=CC=C1)NC(=O)C=C)NC2=NC3=C(N=C(C=C3C=N2)C4=C(C(=CC(=C4Cl)OC)OC)Cl)NCC5CCOC5

DOS

IR

Vibrations