UCSF

ZINC02040153

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 11th, 2004 12 Yes

Popular Name: Isopropyl benzoate Isopropyl benzoate

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CAS Numbers: 939-48-0 , [939-48-0]

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) 2.85 6.78 -6.13 0 2 0 26 164.204 3 ↓

Vendor Notes

Note Type Comments Provided By
BP 218 TCI
BP 94-96°/12mm Matrix Scientific
Warnings Irritant Matrix Scientific

Activity (Go SEA)

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