Geometry & MOs

Info

ID:

185223

PubChem CID:

77272100

Reduced:

BN4O7C27H40 (1)

Stoich.:

AB4C7D27E40 (1)

Weight, g/mol:

474.249172

ΔHf, kcal/mol:

-302.7

Dipole, Da:

10.37

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.077977

Charge, e:

 0

Chem-info

IUPAC name:

7-cyclobutyl-N,N-dimethyl-2-[[5-(2-oxa-4,9-diazatricyclo[4.2.1.11,3]decan-4-yl)pyridin-2-yl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxamide

Drug info:

PubChemData

Smile

[B](OCCN(CCO)C1COCCN1C(=O)NC(CC2=CC=CC3=CC=CC=C32)C(=O)O)OC(CC(C)C)N

DOS

IR

Vibrations