Geometry & MOs

Info

ID:

47152

PubChem CID:

10530006

Reduced:

N5O5H23C29 (1)

Stoich.:

A5B5C23D29 (1)

Weight, g/mol:

521.224748

ΔHf, kcal/mol:

-73.45

Dipole, Da:

8.19

IP(EA), eV:

 -8.49(-1.3)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

methyl (2S)-2-[[4-[3-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)propyl]benzoyl]amino]-5-oxo-5-(2H-tetrazol-5-ylamino)pentanoate

Drug info:

PubChemData

Smile

CN1C=C(C=C1C(=O)OC)NC(=O)CN2C=C(C3=CC=CC=C32)C4=C(C(=O)NC4=O)C5=CNC6=CC=CC=C65

DOS

IR

Vibrations