UCSF

ZINC12403802

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Substance Information

In ZINC since Heavy atoms Benign functionality
May 12th, 2008 21 Yes

Popular Name: 5-{3-[(Isopropylamino)carbonyl]anilino}-5-oxopentanoic acid 5-{3-[(Isopropylamino)carbonyl]a…

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CAS Numbers: , 940515-35-5 , [940515-35-5]

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) 1.25 5.62 -68.91 2 6 -1 98 291.327 7 ↓
Mid Mid (pH 6-8) 1.50 0.72 -53.78 2 6 -1 105 291.327 7 ↓
Lo Low (pH 4.5-6) 1.25 3.64 -27.42 3 6 0 95 292.335 7 ↓

Vendor Notes

Note Type Comments Provided By
Warnings IRRITANT Matrix Scientific

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Rings

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