Geometry & MOs

Info

ID:

232811

PubChem CID:

87577100

Reduced:

SN2O6C34H40 (1)

Stoich.:

AB2C6D34E40 (1)

Weight, g/mol:

375.109817

ΔHf, kcal/mol:

-39.96

Dipole, Da:

2.33

IP(EA), eV:

 -8.67(-1.68)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 2-amino-4-chloro-7-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxylate

Drug info:

PubChemData

Smile

COC1=C(C=C(C(=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-])OCCCCCCCCCCCS)/C=C/C3=CC=C(C=C3)[N+](=O)[O-]

DOS

IR

Vibrations