UCSF

ZINC21992521

Substance Information

In ZINC since Heavy atoms Benign functionality
December 11th, 2008 17 Yes

CAS Number: 4097-22-7

Download: MOL2 SDF SMILES Flexibase

Annotations

None

Vendors

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) -1.00 -0.49 -50.15 5 7 1 99 238.271 2
Mid Mid (pH 6-8) -1.00 -0.3 -41.83 5 7 1 99 238.271 2
Mid Mid (pH 6-8) -1.00 0.02 -116.02 6 7 2 101 239.279 2
Mid Mid (pH 6-8) -1.00 -0.81 -17.27 4 7 0 98 237.263 2
Mid Mid (pH 6-8) -1.00 -0.39 -33.94 5 7 1 99 238.271 2
Lo Low (pH 4.5-6) -1.00 -0.07 -108.2 6 7 2 101 239.279 2

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

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