Geometry & MOs

Info

ID:

165584

PubChem CID:

74570469

Reduced:

BrNSO4H13C15 (1)

Stoich.:

ABCD4E13F15 (1)

Weight, g/mol:

172.144987

ΔHf, kcal/mol:

-33.45

Dipole, Da:

4.98

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.014891

Charge, e:

 1

Chem-info

IUPAC name:

(1-ethylpyrrolidin-1-ium-2-yl)methylurea

Drug info:

PubChemData

Smile

CC1=NC(=CS1)COC2=C(C=C(C=C2Br)C=CC(=O)[O-])OC

DOS

IR

Vibrations