Geometry & MOs

Info

ID:

435836

PubChem CID:

135192542

Reduced:

Cl2O2N11H29C30 (1)

Stoich.:

A2B2C11D29E30 (1)

Weight, g/mol:

624.225181

ΔHf, kcal/mol:

107.29

Dipole, Da:

5.15

IP(EA), eV:

 -8.2(-1.08)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl 4-[2-[1-[(3E)-3-(aminomethylidene)-6-methyl-2-methylimino-5-oxo-4,12-diazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-10-yl]-6-oxopyrimidin-4-yl]-4-chlorophenyl]benzoate

Drug info:

PubChemData

Smile

CC1CCCC(C2=NC=CC(=C2)C3=NN(C=C3NC1=O)C4=CN=CN4)N5C=NC(=CC5=O)C6=C(C=CC(=C6)Cl)N(/C=C(\N)/Cl)N

DOS

IR

Vibrations