Geometry & MOs

Info

ID:

328310

PubChem CID:

126700658

Reduced:

SN20O20C87H110 (1)

Stoich.:

AB20C20D87E110 (1)

Weight, g/mol:

503.08043

ΔHf, kcal/mol:

-727.49

Dipole, Da:

5.4

IP(EA), eV:

 -8.04(-1.95)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[5-[(8-bromo-2,3,4,5-tetrahydro-1,5-benzoxazepin-6-yl)carbamoyl]-[1,3]oxazolo[4,5-b]pyridin-2-yl]carbamate

Drug info:

PubChemData

Smile

CC[C@H]1[C@@H](C2=CC3=C(C(=C(N3)C=C4[C@@H]([C@H](C(=N4)C5=C6C(=C(C(=CC1=N2)N6)C)C(=O)C5C(=O)OC)CCC(=O)NC(C)(C)CCC(C)(C)NC(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)NCCS(=O)(=O)O)NC(=O)CC[C@@H](C(=O)O)NC(=O)C8=CC=C(C=C8)NCC9=CN=C1C(=N9)C(=O)NC(=N1)N)C)C)C(=O)C)C

DOS

IR

Vibrations