Geometry & MOs

Info

ID:

321096

PubChem CID:

126664762

Reduced:

ClSO6N9C41H44 (1)

Stoich.:

ABC6D9E41F44 (1)

Weight, g/mol:

556.243418

ΔHf, kcal/mol:

-154.5

Dipole, Da:

7.63

IP(EA), eV:

 -8.04(-0.25)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-tert-butyl-2-[3-cyano-6-[[1-methoxy-3-(phenylmethoxycarbonylamino)propan-2-yl]amino]pyrazin-2-yl]indole-1-carboxylic acid

Drug info:

PubChemData

Smile

CC1(CSC2=C(C=C3C(=C21)[C@H](CN3)CCl)OCC4=CC=CC=C4)C(=O)NC5=CN(C(=C5)C(=O)NC6=CN(C(=C6)C(=O)NC7=CN(C(=C7)C(=O)NCCC(=O)N)C)C)C

DOS

IR

Vibrations