Geometry & MOs

Info

ID:	321332
PubChem CID:	126665818
Reduced:	F4N5O6C35H37 (1)
Stoich.:	A4B5C6D35E37 (1)
Weight, g/mol:	655.278167
ΔH_f, kcal/mol:	-398.62
Dipole, Da:	2.48
IP(EA), eV:	-8.87(-1.38)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[3-[5-[[5-[3-cyclopropyl-1-(2-oxo-3,4-dihydropyridin-1-yl)propyl]-2-fluorophenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

Drug info:

PubChemData

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔH_f, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(S_z, S²):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)N2C=C(C(=N2)C(F)(F)F)C(=O)NC3=C(C=CC(=C3)[C@H](C4=CC=C(C=C4)NC(=O)OC(C)(C)C)O)F

DOS

IR

Vibrations

Geometry & MOs

Info

ID:

PubChem CID:

Reduced:

Stoich.:

Weight, g/mol:

ΔHf, kcal/mol:

Dipole, Da:

IP(EA), eV:

Spin(Sz, S2):

Charge, e:

Chem-info

IUPAC name:

Drug info:

Smile

CC(C)(C)OC(=O)NCC1=CC(=CC=C1)N2C=C(C(=N2)C(F)(F)F)C(=O)NC3=C(C=CC(=C3)[C@H](C4=CC=C(C=C4)NC(=O)OC(C)(C)C)O)F

DOS

IR

Vibrations

ΔH_f, kcal/mol:

Spin(S_z, S²):