Geometry & MOs

Info

ID:

175880

PubChem CID:

75964867

Reduced:

O12N13C57H97 (1)

Stoich.:

A12B13C57D97 (1)

Weight, g/mol:

434.167808

ΔHf, kcal/mol:

-614.17

Dipole, Da:

4.8

IP(EA), eV:

 -9.01(-0.13)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-[4-(2-hydroxyethyl)piperazin-1-yl]-4-[3-(trifluoromethyl)anilino]-4aH-pyrido[4,3-d]pyrimidin-5-one

Drug info:

PubChemData

Smile

CCCCCCCC(=O)NC(CC1=CC=CC=C1)C(=O)NC(CCN(C)C)C(=O)NC(CC(C)C)C(=O)N2CC(CC2C(=O)N(C)C(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(C(C)CC)C(=O)N)O

DOS

IR

Vibrations