Geometry & MOs

Info

ID:

336056

PubChem CID:

127255063

Reduced:

SO4N5H23C25 (1)

Stoich.:

AB4C5D23E25 (1)

Weight, g/mol:

583.247107

ΔHf, kcal/mol:

-58.31

Dipole, Da:

6.67

IP(EA), eV:

 -8.17(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-O-benzhydryl 1-O-methyl (1S,2R,3R)-1-cyano-2-[4-(dimethylamino)phenyl]-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinoline-1,3-dicarboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)C2=CSC(=N2)C3=C(N(CC3=O)C4=CC=C(C=C4)C(=O)N5CCNC(=O)C5)N

DOS

IR

Vibrations