UCSF

ZINC17992818

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 29th, 2008 15 No

Popular Name: 3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanenitrile 3-(1,3-dioxo-1,3,3a,4,7,7a-hexah…

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CAS Number: 100060-32-0

Other Names:

MFCD02186115

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) -0.03 5.23 -8.92 0 4 0 61 204.229 2 ↓
Ref Reference (pH 7) -0.03 5.24 -8.84 0 4 0 61 204.229 2 ↓
Ref Reference (pH 7) -0.03 5.31 -9.72 0 4 0 61 204.229 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 113 - 115 KeyOrganics

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Rings

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

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