Geometry & MOs

Info

ID:

445112

PubChem CID:

135264552

Reduced:

SO3N6C40H58 (1)

Stoich.:

AB3C6D40E58 (1)

Weight, g/mol:

746.330205

ΔHf, kcal/mol:

-110.27

Dipole, Da:

6.02

IP(EA), eV:

 -8.06(-0.69)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]pyrimidin-2-yl]phenyl]-1-hydroxypropyl]azetidine-3-carboxylic acid

Drug info:

PubChemData

Smile

CCCC1CCC(CC1)C2CCN(CC2)/C(=C/N=C(C3=CC=C(C=C3)C[C@@H](C(=O)N[C@H](C)C(=O)N)NC(=O)C4=CC=C(S4)C(C)(C)C)N=C)/C

DOS

IR

Vibrations