Geometry & MOs

Info

ID:

425521

PubChem CID:

135126606

Reduced:

N14O18C98H139 (1)

Stoich.:

A14B18C98D139 (1)

Weight, g/mol:

537.295119

ΔHf, kcal/mol:

-704.94

Dipole, Da:

2.69

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.755562

Charge, e:

 0

Chem-info

IUPAC name:

[(2R)-3-(3-ethyl-4-oxospiro[6,8-dihydro-5H-pyrazolo[4,3-c]azepine-7,4'-oxane]-1-yl)-2-methylpropyl] 4-(piperazine-1-carbonyl)benzoate

Drug info:

PubChemData

Smile

CCC1=NN(C2=C1C(=O)NCC3(C2)CCOCC3)C[C@H](C)C[C@](C)(C(C[C@@H](C)C(C4(CCCC4)C(=O)[O-])N5C6=C(C(=N5)CC)C(=O)NCC7(C6)CCOCC7)(N8C9=C(C(=N8)CC)C(=O)NCC1(C9)CCOCC1)OC(=O)C(CC)CC)C(CC(C)CN1C2=C(C(=N1)CC)C(=O)NCC1(C2)CCOCC1)(OC(=O)C1=CC=CC(=C1)C(=O)N1CCN(CC1)C(=O)C)OC(=O)C(C)C

DOS

IR

Vibrations