Geometry & MOs

Info

ID:

432049

PubChem CID:

135172181

Reduced:

SO3N5C25H37 (1)

Stoich.:

AB3C5D25E37 (1)

Weight, g/mol:

513.331505

ΔHf, kcal/mol:

-95.39

Dipole, Da:

5.02

IP(EA), eV:

 -8.73(-1.17)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3R)-3-[4-[[(7R)-4-methoxy-4-methyl-8-bicyclo[5.1.0]octanyl]-(2-methylpropyl)amino]-3-[[5-(methoxymethyl)-1H-1,2,4-triazol-3-yl]amino]phenyl]butanoic acid

Drug info:

PubChemData

Smile

CC(C)CN(C1CCCCC1)C2=C(C=C(C=C2)C(C)CC(=O)O)NC3=NN=C(S3)C(=O)N(C)C

DOS

IR

Vibrations