Geometry & MOs

Info

ID:	298093
PubChem CID:	117647493
Reduced:	S2N6O10C41H57 (1)
Stoich.:	A2B6C10D41E57 (1)
Weight, g/mol:	180.11503
ΔH_f, kcal/mol:	-382.92
Dipole, Da:	10.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.478982
Charge, e:	0

Chem-info

IUPAC name:

(2R,3R)-3-methyl-4-phenylbutane-1,2-diol

Drug info:

PubChemData

Smile

CC(C)C1=CC2=C(C=C1OC)N(/C(=C/C=C/C=C/C3=[N+](C4=C(C3(C)C)C=C(C=C4)CNC(=O)C(C)NC(=O)C(CS(=O)(=O)O)NC(=O)C(CS(=O)(=O)O)N)C)/C2(C)C)C

DOS

IR

Vibrations