Geometry & MOs

Info

ID:

317062

PubChem CID:

126632392

Reduced:

O3N5H61C98 (1)

Stoich.:

A3B5C61D98 (1)

Weight, g/mol:

724.361819

ΔHf, kcal/mol:

372.61

Dipole, Da:

3.06

IP(EA), eV:

 -8.2(-1.4)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S)-1-[(2S)-2-[[(2S)-2-[[1-(cyclopropylmethylsulfonyl)-4-[(E)-2-(2-propan-2-ylquinolin-7-yl)ethenyl]piperidine-4-carbonyl]amino]-3-methylbutanoyl]amino]propanoyl]diazinane-3-carboxylic acid

Drug info:

PubChemData

Smile

CC1(C2=CC(=CC3=C2C4=C(C3(C)C)C=C(C=C41)N5C6=C(C=C(C=C6)C7=CC8=C(C=C7)OC9=CC=CC=C98)C1=CC=CC=C15)C1=NC(=NC2=C1C=C(C=C2)N1C2=C(C=C(C=C2)C2=CC3=C(C=C2)OC2=CC=CC=C23)C2=CC=CC=C21)N1C2=C(C=C(C=C2)C2=CC3=C(C=C2)OC2=CC=CC=C23)C2=CC=CC=C21)C

DOS

IR

Vibrations