10967/181 - QDB Compounds

QsarDB Repository

Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

Compound

ID:157
Name:3-butenoic acid
Description:
Labels:Training
CAS:625-38-7
InChi Code:InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-1.6

experimental value

-1.562

Eq1: Full model (Training set)

-1.618

Eq2: Split model (Training set)

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