Geometry & MOs

Info

ID:

312006

PubChem CID:

126600742

Reduced:

FCl2N10C21H29 (1)

Stoich.:

AB2C10D21E29 (1)

Weight, g/mol:

905.338441

ΔHf, kcal/mol:

27.93

Dipole, Da:

5.65

IP(EA), eV:

 -8.8(-0.93)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]methyl-[4-[4-[(5Z)-3-(ethylcarbamoyl)-5-(4-hydroxy-6-oxo-3-propan-2-ylcyclohexa-2,4-dien-1-ylidene)-1H-1,2,4-triazol-4-yl]phenoxy]phenyl]carbamic acid

Drug info:

PubChemData

Smile

C[C@@H]1CN(CCN1)C2=CN=C(N=C2NC3=CN(N=N3)C)NC4=NC(=C(C(=C4)C5CC5)F)C.Cl.Cl

DOS

IR

Vibrations