Geometry & MOs

Info

ID:	140780
PubChem CID:	52758760
Reduced:	O4N5C19H28 (1)
Stoich.:	A4B5C19D28 (1)
Weight, g/mol:	424.258674
ΔH_f, kcal/mol:	-34.42
Dipole, Da:	8.64
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.753577
Charge, e:	0

Chem-info

IUPAC name:

(2R)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide

Drug info:

PubChemData

Smile

CC1=C(C=CC=C1[N+](=O)[O-])NC(=O)CC[NH+]2CCN(CC2)CC(=O)NC3CC3

DOS

IR

Vibrations