UCSF

ZINC23070499

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 24th, 2008 11 Yes

Popular Name: 1-isobutyl-1,4-diazepane 1-isobutyl-1,4-diazepane

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CAS Numbers: 59039-62-2 , [59039-62-2]

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) 1.03 3.5 -35.48 2 2 1 20 157.281 2 ↓
Hi High (pH 8-9.5) 1.03 3.87 -31.14 2 2 1 16 157.281 2 ↓
Lo Low (pH 4.5-6) 1.03 5.18 -105.84 3 2 2 21 158.289 2 ↓

Vendor Notes

Note Type Comments Provided By
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Warnings IRRITANT Matrix Scientific

Activity (Go SEA)

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