Geometry & MOs

Info

ID:	449907
PubChem CID:	135302451
Reduced:	O2N5C17H17 (1)
Stoich.:	A2B5C17D17 (1)
Weight, g/mol:	545.20386
ΔH_f, kcal/mol:	16.26
Dipole, Da:	4.31
IP(EA), eV:	-8.72(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[4-[(1-methylpyrazol-3-yl)-phenylmethyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]methanone

Drug info:

PubChemData

Smile

C1CN(CCN1)C(=O)C2=NC=CC(=C2)C3=NC4=C(O3)C=CC(=C4)N

DOS

IR

Vibrations