Geometry & MOs

Info

ID:

178792

PubChem CID:

76382910

Reduced:

S2O12N13C80H96 (1)

Stoich.:

A2B12C13D80E96 (1)

Weight, g/mol:

602.317646

ΔHf, kcal/mol:

-358.53

Dipole, Da:

3.0

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.463229

Charge, e:

 0

Chem-info

IUPAC name:

2-[5-benzyl-11-[3-(diaminomethylideneamino)propyl]-4,7-dimethyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

Drug info:

PubChemData

Smile

CCC1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NCCNC(=O)OC5CCCC6C=NNC(=C6CC5)CC7=CC(=CC=C7)CNC(=O)CCCCCNS(=O)(=O)C8=CC=CC(=C8S(=O)(=O)O)C9=C1C=C2CCC[N+]3=C2C(=C1OC1=C9C=C2CCCN4C2=C1CCC4)CCC3)OC)C

DOS

IR

Vibrations