Geometry & MOs

Info

ID:

82687

PubChem CID:

49856345

Reduced:

BN4O6C30H39 (1)

Stoich.:

AB4C6D30E39 (1)

Weight, g/mol:

562.296265

ΔHf, kcal/mol:

-216.75

Dipole, Da:

8.25

IP(EA), eV:

 -9.61(-1.62)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-1-(4-nitrophenyl)-3-oxopropyl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)CC(C4=CC=CC=C4[N+](=O)[O-])NC(=O)C5=CN=CC=C5

DOS

IR

Vibrations