Geometry & MOs

Info

ID:

396553

PubChem CID:

135028750

Reduced:

OH9C43 (2)

Stoich.:

AB9C43 (2)

Weight, g/mol:

348.195011

ΔHf, kcal/mol:

1834.99

Dipole, Da:

4.31

IP(EA), eV:

 -8.77(-2.88)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

6-amino-4-methyl-N-phenyl-2,4-diazatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide

Drug info:

PubChemData

Smile

COC(=O)CCCC1(C23C14C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%10C%10=C1C1=C%15C%16=C%17C%18=C%19C%20=C%21C%22=C%23C%24=C%25C%26=C(C7=C9C%11=C%26C%12=C%24C%22=C%13C%20=C%14C%18=C%10%16)C7=C%25C9=C(C4=C76)C4=C2C(=C%17C3=C%15C5=C81)C%19=C%21C4=C%239)C1=C2C=CC3=C4C2=C2C(=C1)C=CC1=C2C4=C(C=C1)C=C3

DOS

IR

Vibrations