Geometry & MOs

Info

ID:	135488
PubChem CID:	51879473
Reduced:	OSN5C29H32 (1)
Stoich.:	ABC5D29E32 (1)
Weight, g/mol:	497.224932
ΔH_f, kcal/mol:	97.91
Dipole, Da:	7.15
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.915728
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-benzhydryl-2-[[4-phenyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

Drug info:

PubChemData

Smile

C[C@H](C(=O)NC(C1=CC=CC=C1)C2=CC=CC=C2)SC3=NN=C(N3C4=CC=CC=C4)C[NH+]5CCCC5

DOS

IR

Vibrations