Geometry & MOs

Info

ID:

335000

PubChem CID:

127253806

Reduced:

SO4N5C28H31 (1)

Stoich.:

AB4C5D28E31 (1)

Weight, g/mol:

543.211784

ΔHf, kcal/mol:

-25.76

Dipole, Da:

7.22

IP(EA), eV:

 -9.24(-1.46)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S,3R)-3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-7-nitro-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaen-18-one

Drug info:

PubChemData

Smile

CC(C)C1=CSC(=N1)CCNC(=O)[C@@H]2CC3=C(C=CC(=C3)[N+](=O)[O-])N4[C@H]2C5CC(C4)C6=CC=CC(=O)N6C5

DOS

IR

Vibrations