Geometry & MOs

Info

ID:

424970

PubChem CID:

135124633

Reduced:

O2N6C31H38 (1)

Stoich.:

A2B6C31D38 (1)

Weight, g/mol:

477.27399

ΔHf, kcal/mol:

6.44

Dipole, Da:

9.81

IP(EA), eV:

 -8.91(-0.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-(1,4-dimethylbenzotriazol-5-yl)-2,2-dimethyl-3-[4-methyl-3-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]phenyl]propanoic acid

Drug info:

PubChemData

Smile

CC[C@@H]1CN(CC2=C(O1)C=CC=N2)CC3=C(C=CC(=C3)C(C4=C(C5=C(C=C4)N(N=N5)CC)C)C(C)C(=O)N)C

DOS

IR

Vibrations