Geometry & MOs

Info

ID:

444529

PubChem CID:

135262746

Reduced:

OSN7C26H31 (1)

Stoich.:

ABC7D26E31 (1)

Weight, g/mol:

608.255623

ΔHf, kcal/mol:

57.25

Dipole, Da:

3.56

IP(EA), eV:

 -8.48(-0.89)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(1S,2S)-2-[5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridin-2-yl]cyclopropane-1-carboxylic acid

Drug info:

PubChemData

Smile

CCCCC(CC1=CNC2=CC=CC=C21)NC(=O)C3=CN=C(S3)N4CCN(CC4)C5=NC=CN=C5

DOS

IR

Vibrations