UCSF

ZINC78583360

Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2012 22 No

CAS Number: 14309-25-2

Other Names:

MFCD00013835

Download: MOL2 SDF SMILES Flexibase

Annotations

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) 0.64 9.1 -116.93 2 3 2 45 287.366 4
Hi High (pH 8-9.5) 0.64 8.76 -27.72 1 3 1 40 286.358 4

Vendor Notes

Note Type Comments Provided By
PUBCHEM_PATENT_ID EP0467647A2; EP0467647B1; EP0594263A1; EP0594263B1; EP0876370A1; EP1050534A1; US4098894; US4346187; US5214037; US5352792; WO1997025325A1 IBM Patent Data

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

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