Geometry & MOs

Info

ID:	393183
PubChem CID:	135019637
Reduced:	NO3C19H20 (1)
Stoich.:	AB3C19D20 (1)
Weight, g/mol:	330.194343
ΔH_f, kcal/mol:	-82.21
Dipole, Da:	2.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.878569
Charge, e:	0

Chem-info

IUPAC name:

(3R)-1-[2,5-diamino-4-[(3R)-3-hydroxy-4-methylpent-1-ynyl]-3-methoxyphenyl]-4-methylpent-1-yn-3-ol

Drug info:

PubChemData

Smile

C[C+](C)CCC1=C2C3=CC=CC=C3NC2=C(C=C1C(=O)OC)O

DOS

IR

Vibrations