Geometry & MOs

Info

ID:	217805
PubChem CID:	85088416
Reduced:	FN4O4C20H22 (1)
Stoich.:	AB4C4D20E22 (1)
Weight, g/mol:	401.183838
ΔH_f, kcal/mol:	16.27
Dipole, Da:	6.21
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.801066
Charge, e:	0

Chem-info

IUPAC name:

benzyl 3,4-dihydroxy-2-(phenylmethoxycarbonylamino)-2-propan-2-ylbutanoate

Drug info:

PubChemData

Smile

CC1CC1CN2C(=C(C3=CN=NC(=C32)OCC4=CC=C(C=C4)F)C)C.[N+](=O)([O-])[O-]

DOS

IR

Vibrations