Geometry & MOs

Info

ID:

161472

PubChem CID:

57391760

Reduced:

N7C30H34 (1)

Stoich.:

A7B30C34 (1)

Weight, g/mol:

644.197456

ΔHf, kcal/mol:

140.95

Dipole, Da:

4.45

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.010267

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-[[2-[[8-[[2-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]acetyl]amino]-9,10-dioxoanthracen-1-yl]amino]-2-oxoethyl]amino]-4-methylsulfanylbutanoate

Drug info:

PubChemData

Smile

CN(C)C1=CC=[N+](C=C1)CC2=CC=C(C=C2)CCCCC3=CC=C(C=C3)CN4C=NC(=C5C4=NC=N5)N

DOS

IR

Vibrations