UCSF

ZINC01393729

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 17th, 2004 13 Yes

Popular Name: 2-(2-hydroxyethyl)-1,2,4,5,6,7-hexahydro-3H-indazol-3-one 2-(2-hydroxyethyl)-1,2,4,5,6,7-h…

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CAS Number: 866040-13-3

Other Names:

MFCD03787431

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) 0.38 0.83 -14.01 2 4 0 58 182.223 2 ↓
Hi High (pH 8-9.5) 0.83 -0.44 -49.15 1 4 -1 61 181.215 2 ↓
Mid Mid (pH 6-8) 0.83 -1.19 -7.35 2 4 0 58 182.223 2 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 125 - 128 KeyOrganics

Activity (Go SEA)

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