Geometry & MOs

Info

ID:	423184
PubChem CID:	135119060
Reduced:	ClN6O8C35H45 (1)
Stoich.:	AB6C8D35E45 (1)
Weight, g/mol:	318.149204
ΔH_f, kcal/mol:	-331.05
Dipole, Da:	2.29
IP(EA), eV:	-9.13(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-fluoro-N-[3-[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]-3-oxopropyl]benzamide

Drug info:

PubChemData

Smile

C[C@@H]1C(=O)N[C@H](C(=O)N(CC(=O)NCCC[C@@H](C(=O)N[C@@H](C(=O)N1)C(C)C)NC(=O)CC2=CC3=C(C=C2Cl)OCCO3)C)CC4=CC=CC=C4

DOS

IR

Vibrations