Geometry & MOs

Info

ID:

311260

PubChem CID:

126590094

Reduced:

FN2O4C34H41 (1)

Stoich.:

AB2C4D34E41 (1)

Weight, g/mol:

613.311163

ΔHf, kcal/mol:

-181.0

Dipole, Da:

4.76

IP(EA), eV:

 -8.61(-0.34)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[[(1S)-4-[4-[[(2Z,3Z,5Z)-6-amino-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylidene]hexa-3,5-dienyl]amino]butylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid

Drug info:

PubChemData

Smile

CC1=C(C(=C(C(=N1)CO)C2=CC=C(C=C2)OCCC3=CC=C(C=C3)F)N4CCC5(CCC5)CC4)CC(=O)OC(C)C

DOS

IR

Vibrations