Geometry & MOs

Info

ID:

214959

PubChem CID:

85083924

Reduced:

TcS2N4O5C26H42 (1)

Stoich.:

AB2C4D5E26F42 (1)

Weight, g/mol:

654.337712

ΔHf, kcal/mol:

87.75

Dipole, Da:

3.14

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 3.901691

Charge, e:

 0

Chem-info

IUPAC name:

2-[[1-[2-[[2-[[2-amino-3-(4-aminophenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoic acid

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1)OC)NC(=O)OC2CC3CCCC(C2)N3CCCN(CCS)CC(=O)NCCS.[O-2].[Tc+5]

DOS

IR

Vibrations