UCSF

ZINC04052147

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Substance Information

In ZINC since Heavy atoms Benign functionality
November 3rd, 2005 27 Yes

Popular Name: 3-[(4-methylbenzyl)sulfanyl]-1-(2-methylphenyl)-6,7-dihydro-5H-cyclopenta[c]pyridine-4-carbonitrile 3-[(4-methylbenzyl)sulfanyl]-1-(…

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CAS Number: 439107-25-2

Other Names:

MFCD03012129

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) 6.02 14.86 -7.43 0 2 0 37 370.521 4 ↓
Lo Low (pH 4.5-6) 6.02 15.09 -29.98 1 2 1 38 371.529 4 ↓

Vendor Notes

Note Type Comments Provided By
melting_point 120 - 122 KeyOrganics

Activity (Go SEA)

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