Geometry & MOs

Info

ID:	169049
PubChem CID:	75059295
Reduced:	O3N4C32H49 (1)
Stoich.:	A3B4C32D49 (1)
Weight, g/mol:	572.315818
ΔH_f, kcal/mol:	-127.09
Dipole, Da:	1.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.754962
Charge, e:	1

Chem-info

IUPAC name:

[1-(cyclohexylamino)-1-oxopropan-2-yl]-[2-hydroxy-3-[(3-pentylsulfonylbenzoyl)amino]-4-phenylbutyl]azanium

Drug info:

PubChemData

Smile

CCNC1=CC(=CC(=C1)C(=O)NC(CC2=CC=CC=C2)C(C[NH2+]C(C)(C)CCCC(C)C)O)N3CCCC3=O

DOS

IR

Vibrations