Geometry & MOs

Info

ID:

320677

PubChem CID:

126662442

Reduced:

ClSN2F6O6H25C29 (1)

Stoich.:

ABC2D6E6F25G29 (1)

Weight, g/mol:

538.100845

ΔHf, kcal/mol:

-502.99

Dipole, Da:

9.34

IP(EA), eV:

 -8.72(-1.53)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1R)-1-[(2R)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethanamine

Drug info:

PubChemData

Smile

CCOC1=C(C=C(C=N1)C(F)(F)F)S(=O)(=O)N2CC(OC3=C2C=C(C=C3)/C=C(\C)/C4=C(C=CC=C4Cl)C(F)(F)F)CCC(=O)O

DOS

IR

Vibrations