UCSF

ZINC01384132

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 16th, 2004 24 Yes

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

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CAS Number: 439096-27-2

Other Names:

MFCD03012229

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) 4.25 1.8 -10.19 0 4 0 62 403.301 5 ↓
Lo Low (pH 4.5-6) 4.25 1.97 -40.15 1 4 1 64 404.309 5 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 174 - 176 KeyOrganics

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Rings

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

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