Geometry & MOs

Info

ID:

375639

PubChem CID:

134214218

Reduced:

IO9N47C101H218 (1)

Stoich.:

AB9C47D101E218 (1)

Weight, g/mol:

417.189986

ΔHf, kcal/mol:

-453.62

Dipole, Da:

13.42

IP(EA), eV:

 -8.18(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[[(2S,4R)-4-[3-(2-hydroxyethoxy)propyl]-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide

Drug info:

PubChemData

Smile

COCCN(CCCN(CCCN(CCCNC(=O)[C@H](CCCCN=C(N)N)N)CCCNC(=O)[C@H](CCCCN=C(N)N)N)CCCN(CCCNC(=O)[C@H](CCCCN=C(N)N)N)CCCNC(=O)[C@H](CCCCN=C(N)N)N)CCCN(CCCN(CCCNC(=O)[C@H](CCCCN=C(N)N)N)CCCNC(=O)[C@H](CCCCN=C(N)N)N)CCCN(CCCNC(=O)[C@H](CCCCN=C(N)N)N)CCCNC(=O)C(CCCCN=C(N)N)(N)I

DOS

IR

Vibrations