Geometry & MOs

Info

ID:

187198

PubChem CID:

77543444

Reduced:

SN4O9C36H45 (1)

Stoich.:

AB4C9D36E45 (1)

Weight, g/mol:

613.282172

ΔHf, kcal/mol:

-253.0

Dipole, Da:

3.87

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.753259

Charge, e:

 0

Chem-info

IUPAC name:

[1-[[8-hydroxy-7-[[4-(hydroxymethyl)phenyl]sulfonyl-propylamino]octan-3-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamic acid

Drug info:

PubChemData

Smile

CCC(CCCC(C(=O)[O-])N(CCC(C)C)S(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C(C(C2=CC=CC=C2)C3=CC=CC=C3)NC(=O)OC

DOS

IR

Vibrations