Geometry & MOs

Info

ID:

321427

PubChem CID:

126666024

Reduced:

FO2N3H12C14 (1)

Stoich.:

AB2C3D12E14 (1)

Weight, g/mol:

633.257432

ΔHf, kcal/mol:

-24.49

Dipole, Da:

1.99

IP(EA), eV:

 -9.54(-1.21)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl 5-fluoro-6-[[2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

Drug info:

PubChemData

Smile

CC1=NOC2=C1C(=O)N(N=C2C)CC3=CC=C(C=C3)F

DOS

IR

Vibrations