Geometry & MOs

Info

ID:

335132

PubChem CID:

127253993

Reduced:

ClF2N3O7H24C29 (1)

Stoich.:

AB2C3D7E24F29 (1)

Weight, g/mol:

710.309784

ΔHf, kcal/mol:

-303.67

Dipole, Da:

8.39

IP(EA), eV:

 -9.15(-1.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[(7S)-10-[[(2S)-1-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide

Drug info:

PubChemData

Smile

C[C@@H]1CC2=C(C(C3=C(N2)N(C(=O)N(C3=O)C)C)C4=CC(=C(C=C4)F)F)C(=O)[C@]15C(=O)C6=C(O5)C(=C(C=C6OC)OC)Cl

DOS

IR

Vibrations