Geometry & MOs

Info

ID:

229251

PubChem CID:

87567270

Reduced:

N10O13C59H108 (1)

Stoich.:

A10B13C59D108 (1)

Weight, g/mol:

535.205339

ΔHf, kcal/mol:

-714.21

Dipole, Da:

4.78

IP(EA), eV:

 -9.28(0.2)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

S-[(3E)-1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-3-[[2-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methylidene]piperidin-4-yl] ethanethioate

Drug info:

PubChemData

Smile

C/C=C/C[C@@H](C)[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC)O

DOS

IR

Vibrations