Geometry & MOs

Info

ID:

192684

PubChem CID:

78301870

Reduced:

OSN6C10H11 (1)

Stoich.:

ABC6D10E11 (1)

Weight, g/mol:

751.463247

ΔHf, kcal/mol:

73.28

Dipole, Da:

6.21

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.945476

Charge, e:

 0

Chem-info

IUPAC name:

5-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoic acid

Drug info:

PubChemData

Smile

CCC[N+]1=C2C(=C3N=NC(=S)N3C1=O)N(C=N2)C

DOS

IR

Vibrations