Geometry & MOs

Info

ID:	317893
PubChem CID:	126647224
Reduced:	ClO3N7C33H40 (1)
Stoich.:	AB3C7D33E40 (1)
Weight, g/mol:	431.03031
ΔH_f, kcal/mol:	-87.0
Dipole, Da:	2.7
IP(EA), eV:	-8.54(-0.44)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[5-bromo-4-(4-cyclopropylnaphthalen-1-yl)-1,2,4-triazol-3-yl]sulfanyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6)NC(=O)OC.Cl

DOS

IR

Vibrations