Geometry & MOs

Info

ID:

442815

PubChem CID:

135256368

Reduced:

ClO4N10H25C28 (1)

Stoich.:

AB4C10D25E28 (1)

Weight, g/mol:

638.190527

ΔHf, kcal/mol:

56.16

Dipole, Da:

6.65

IP(EA), eV:

 -9.29(-1.61)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[4-chloro-2-[1-[(9R,13S)-3,9-dimethyl-8-oxo-17,20-dioxa-3,4,7,15-tetrazatetracyclo[12.7.1.02,6.016,21]docosa-1(22),2(6),4,14,16(21)-pentaen-13-yl]-6-oxopyrimidin-4-yl]phenyl]triazole-4-carbonitrile

Drug info:

PubChemData

Smile

C[C@@H]1CCC[C@@H](C2=NC3=C(C(=C2)C4=C(C=NN4C)NC1=O)OCO3)N5C=NC(=CC5=O)C6=C(C=CC(=C6)Cl)N7C=NN=N7

DOS

IR

Vibrations