UCSF

ZINC02037705

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 6 Yes

Popular Name: 3-PENTENENITRILE 3-PENTENENITRILE

Find On: PubMed — Wikipedia — Google

CAS Numbers: 16529-66-1 , 4635-87-4

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) 0.67 4.06 -5.98 0 1 0 24 81.118 1 ↓

Vendor Notes

Note Type Comments Provided By
BP 144 TCI
PUBCHEM_PATENT_ID EP0863877A1; EP0923734A1; EP0977989A1; US5840500; US5874443; US5916899; US5925527; US6127381; US6143895; WO1997016428A1; WO1998002741A1; WO1998034111A1; WO1998034115A1; WO1999055679A1; WO2000025768A1; WO2000045635A1; WO2000050406A1 IBM Patent Data

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

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