UCSF

ZINC40448462

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Substance Information

In ZINC since Heavy atoms Benign functionality
April 7th, 2010 12 Yes

Popular Name: 4-Chloro-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile 4-Chloro-7H-pyrrolo[2,3-d]pyrimi…

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CAS Numbers: 24391-41-1 , [24391-41-1]

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) 1.04 4.37 -12.2 1 4 0 65 178.582 0 ↓
Mid Mid (pH 6-8) 1.04 3.89 -27.88 0 4 -1 64 177.574 0 ↓

Vendor Notes

Note Type Comments Provided By
Purity 95% Fluorochem
Purity >96% Matrix Scientific
Warnings IRRITANT Matrix Scientific
PUBCHEM_PATENT_ID US5646128; WO1992012718A1; WO1996040142A1; WO1999065908A1; WO1999065909A1 IBM Patent Data

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

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