Geometry & MOs

Info

ID:

446055

PubChem CID:

135272067

Reduced:

ClSN11O12C61H76 (1)

Stoich.:

ABC11D12E61F76 (1)

Weight, g/mol:

519.218287

ΔHf, kcal/mol:

-440.85

Dipole, Da:

6.95

IP(EA), eV:

 -8.27(-1.35)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

N-[5-[(3Z)-3-[4-(3-fluoro-5-methylphenyl)pyrrolo[3,2-c]pyridin-2-ylidene]-1,2-dihydropyrazolo[4,3-b]pyridin-5-yl]pyridin-3-yl]-3-methylbutanamide

Drug info:

PubChemData

Smile

CC1=CSC2=C(C=C3C(=C12)[C@H](CN3C(=O)C4=CC5=C(N4)C=CC(=C5)OCCN6CCCC6)CCl)OC(=O)N(C)CCN(C)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](CCCNC(=O)N)NC(=O)C(C(C)C)NC(=O)CCCCCN8C(=O)C=CC8=O

DOS

IR

Vibrations