Geometry & MOs

Info

ID:

421322

PubChem CID:

135115782

Reduced:

NSO5C15H21 (1)

Stoich.:

ABC5D15E21 (1)

Weight, g/mol:

669.327482

ΔHf, kcal/mol:

-211.94

Dipole, Da:

10.74

IP(EA), eV:

 -9.94(-0.82)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(3S,6S)-5-[3-(1H-indol-3-yl)propanoyl]-22-methoxy-13-(2-methylpyrazole-3-carbonyl)-2-oxa-5,8,13,17-tetrazatricyclo[17.3.1.13,6]tetracosa-1(22),19(23),20-triene-7,18-dione

Drug info:

PubChemData

Smile

CCCC1=CC=C(C=C1)S(=O)(=O)N2CC[C@@H]([C@H](C2)C(=O)O)O

DOS

IR

Vibrations