Geometry & MOs

Info

ID:

328312

PubChem CID:

126700662

Reduced:

S2N13O13C61H63 (1)

Stoich.:

A2B13C13D61E63 (1)

Weight, g/mol:

337.153875

ΔHf, kcal/mol:

-283.07

Dipole, Da:

9.01

IP(EA), eV:

 -7.91(-1.6)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[(2-pyridin-3-yl-9-oxa-1,3-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-6-yl)amino]propanamide

Drug info:

PubChemData

Smile

CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)OC)C(=C3C)CCC(=O)NNC(=O)OCCSSC[C@H](C(=O)O)NC(=O)C7=CC=C(C=C7)NCC8=CN=C9C(=N8)C(=O)N=C(N9)N)C=C

DOS

IR

Vibrations