Geometry & MOs

Info

ID:

326943

PubChem CID:

126688739

Reduced:

N3O6C30H43 (2)

Stoich.:

A3B6C30D43 (2)

Weight, g/mol:

593.241388

ΔHf, kcal/mol:

-487.05

Dipole, Da:

11.4

IP(EA), eV:

 -7.93(-0.67)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[1-amino-1-[3-[2-[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-3-yl]-2-oxoethyl]-4-fluorophenyl]-3-cyclopropylpropyl]benzamide

Drug info:

PubChemData

Smile

CC1=C(C(CC(C1=O)OC(=O)CCCNC(=O)NCCCC(N)C(=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)C(CC2(C)C)OC(=O)CCCNC(=O)NCCCC(N)C(=O)O)C)\C)\C)/C)/C

DOS

IR

Vibrations