Geometry & MOs

Info

ID:

327032

PubChem CID:

126688895

Reduced:

F4N5O6C40H45 (1)

Stoich.:

A4B5C6D40E45 (1)

Weight, g/mol:

564.226072

ΔHf, kcal/mol:

-374.15

Dipole, Da:

8.1

IP(EA), eV:

 -8.87(-0.97)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[[3-[[[2-[3-(aminomethyl)phenyl]-5-(trifluoromethyl)pyrazol-3-yl]-hydroxymethyl]amino]-4-fluorophenyl]-(cyclopropylmethylamino)methyl]benzonitrile

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)N2C(=CC(=N2)C(F)(F)F)C(=O)NC3=C(C=CC(=C3)C(C4=CC=C(C=C4)OC)N(CC5CC5)C(=O)OC(C)(C)C)F

DOS

IR

Vibrations