Geometry & MOs

Info

ID:

435064

PubChem CID:

135179434

Reduced:

N5O11C50H63 (1)

Stoich.:

A5B11C50D63 (1)

Weight, g/mol:

578.220845

ΔHf, kcal/mol:

-421.65

Dipole, Da:

10.69

IP(EA), eV:

 -8.32(-1.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(3S)-4-(4-chloro-3-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-5-(1-methyl-6-oxopyridin-3-yl)-2-phenylpyrazol-3-yl]urea

Drug info:

PubChemData

Smile

CC1=CC(=C(C(=O)N1)CNC(=O)/C=C(\C)/N(C2=CC=CC=C2)C(C)C3CCN(CC3)C(=O)COCCOCCOCCOCCCC4=C5C(=CC=C4)C(=O)N(C5=O)C6CCC(=O)CC6=O)C

DOS

IR

Vibrations