Geometry & MOs

Info

ID:

159141

PubChem CID:

57260826

Reduced:

N3O7C35H62 (1)

Stoich.:

A3B7C35D62 (1)

Weight, g/mol:

406.170414

ΔHf, kcal/mol:

-373.99

Dipole, Da:

2.24

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.952217

Charge, e:

 0

Chem-info

IUPAC name:

2-[2-[5-(2,3-difluorohexyl)-1,3-dioxan-2-yl]phenyl]pyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCCCNC(=O)OCCOCCOCCOC(=O)N(CC1=CC=CC=[N+]1CC)C(=O)C

DOS

IR

Vibrations