Geometry & MOs

Info

ID:

441223

PubChem CID:

135233718

Reduced:

N3H37C52 (1)

Stoich.:

A3B37C52 (1)

Weight, g/mol:

502.213758

ΔHf, kcal/mol:

225.07

Dipole, Da:

5.46

IP(EA), eV:

 -7.87(-0.63)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl N-[(E,5R)-5-[5-[(2S)-2-[(5-butylthiophen-2-yl)methyl]butanoyl]-4-nitroso-6-oxopyran-2-yl]hex-1-enyl]carbamate

Drug info:

PubChemData

Smile

CCC1=C(C(=NC2=CC=CC=C2C1)N3C4=C(C=C(C=C4)C5=CC=CC=C5)C6=C3C=C7C(=C6)C8=C(N7C9=CC=CC=C9)C1=CC=CC=C1C=C8)C1=CC=CC=C1

DOS

IR

Vibrations