Geometry & MOs

Info

ID:

137861

PubChem CID:

52273886

Reduced:

FON2C23H30 (1)

Stoich.:

ABC2D23E30 (1)

Weight, g/mol:

357.240285

ΔHf, kcal/mol:

-56.23

Dipole, Da:

4.93

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.159016

Charge, e:

 1

Chem-info

IUPAC name:

1-[3-(azepan-1-ium-1-yl)propyl]-3-[(2-pyrazol-1-ylpyridin-3-yl)methyl]urea

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)C)C[NH+]2CCC(CC2)C(=O)NCCC3=CC=CC=C3F

DOS

IR

Vibrations