Geometry & MOs

Info

ID:

435821

PubChem CID:

135192503

Reduced:

ClF3O3N9H29C31 (1)

Stoich.:

AB3C3D9E29F31 (1)

Weight, g/mol:

604.206177

ΔHf, kcal/mol:

-123.73

Dipole, Da:

8.86

IP(EA), eV:

 -9.78(-1.33)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[(9R,13S)-13-[4-[2-[amino-[(Z)-hydrazinylidenemethyl]amino]-5-chlorophenyl]-6-oxopyrimidin-1-yl]-9-methyl-8-oxo-3,4,7,15-tetrazatricyclo[12.3.1.02,6]octadeca-1(18),2(6),4,14,16-pentaen-3-yl]acetic acid

Drug info:

PubChemData

Smile

C[C@@H]1CCCC[C@@H](C2=NC=CC(=C2)C3=C(C=NN3CCO)NC1=O)N4C=NC(=CC4=O)C5=C(C=CC(=C5)Cl)N6C=C(N=N6)C(F)(F)F

DOS

IR

Vibrations