Geometry & MOs

Info

ID:

151099

PubChem CID:

53790797

Reduced:

SN2O11C58H98 (1)

Stoich.:

AB2C11D58E98 (1)

Weight, g/mol:

504.092655

ΔHf, kcal/mol:

-639.85

Dipole, Da:

9.17

IP(EA), eV:

 -9.16(-0.41)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 3-methyl-5-[4-[2-nitro-4-(trifluoromethylsulfonyl)phenoxy]phenyl]-1,3,5-triazinane-1-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCCCCC(=O)OCC(CSCCC(=O)NC1=CC=C(C=C1)C(=O)N[C@@H](CC(=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(=O)CCCCCCCCCCCCCCC

DOS

IR

Vibrations