Geometry & MOs

Info

ID:	413373
PubChem CID:	135086322
Reduced:	BClMoO2N6C18H23 (1)
Stoich.:	ABCD2E6F18G23 (1)
Weight, g/mol:	279.092915
ΔH_f, kcal/mol:	129.46
Dipole, Da:	8.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.755100
Charge, e:	0

Chem-info

IUPAC name:

N-(2-hydroxyethyl)-4-methyl-N-[(E)-pent-2-en-4-ynyl]benzenesulfonamide

Drug info:

PubChemData

Smile

[B-](N1C(=CC(=N1)C)C)(N2C(=CC(=N2)C)C)N3C(=CC(=N3)C)C.[CH-]=O.[CH-]=O.C(#[Mo+])Cl

DOS

IR

Vibrations