UCSF

ZINC01384165

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 16th, 2004 27 Yes

Popular Name: methyl 2-({1-[4-(tert-butyl)phenyl]-4-cyano-6,7-dihydro-5H-cyclopenta[c]pyridin-3-yl}sulfanyl)acetate methyl 2-({1-[4-(tert-butyl)phen…

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CAS Number: 861209-34-9

Other Names:

MFCD03305571

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) 5.15 3.71 -9.7 0 4 0 62 380.513 6 ↓
Lo Low (pH 4.5-6) 5.15 3.88 -36.52 1 4 1 64 381.521 6 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 155 - 157 KeyOrganics

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Rings

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

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