UCSF

ZINC60023622

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
March 13th, 2011 25 Yes

Popular Name: (4aS)-8,9-dichloro-3-[2-(4-pyridyl)ethyl]-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-5-one (4aS)-8,9-dichloro-3-[2-(4-pyrid…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.68 5.58 -8.62 1 5 0 48 377.275 3 ↓
Mid Mid (pH 6-8) 2.68 7.85 -54.77 2 5 1 50 378.283 3 ↓
Mid Mid (pH 6-8) 2.68 6.04 -38.28 2 5 1 50 378.283 3 ↓
Lo Low (pH 4.5-6) 2.68 8.31 -107.2 3 5 2 51 379.291 3 ↓

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Rings

Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.