Geometry & MOs

Info

ID:

317629

PubChem CID:

126644558

Reduced:

ClS2O8N9C53H60 (1)

Stoich.:

AB2C8D9E53F60 (1)

Weight, g/mol:

499.294725

ΔHf, kcal/mol:

-203.27

Dipole, Da:

7.26

IP(EA), eV:

 -8.38(-1.57)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-amino-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-N-[(1S,2S)-2-phenylmethoxycyclopentyl]pyridine-3-carboxamide

Drug info:

PubChemData

Smile

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)OCCOCCOCC(=O)N[C@H](C(=O)N5C[C@@H](C[C@H]5C(=O)NCC6=CC=C(C=C6)C7=C(N=CS7)C)O)C(C)(C)C)C8=CC=C(C=C8)Cl)C

DOS

IR

Vibrations