Geometry & MOs

Info

ID:	159954
PubChem CID:	57299395
Reduced:	INO2C30H32 (1)
Stoich.:	ABC2D30E32 (1)
Weight, g/mol:	551.230136
ΔH_f, kcal/mol:	-10.43
Dipole, Da:	1.25
IP(EA), eV:	-8.83(-1.21)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(2S,3R)-1-[4-(4-aminobutoxy)phenyl]-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxybutan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CC(C)(C)C1=CC(=CC(=C1OCC2=CC=CC=C2)C(C)(C)C)C=C3C4=C(C=CC(=C4)I)NC3=O

DOS

IR

Vibrations