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Summary
longprop
| IUPAC name | (E)-4-aminobut-2-enoic acid | | | | Synonyms | 25747-40-4;38090-53-8, InChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1+, E--4-aminobut-2-enoic-acid, E--4-aminobut-2-enoic-aci | | CAS number | 25747-40-4;38090-53-8 | | ChemSpider ID | NA | | PubChem ID | 5310987 | | Molecular weight | 101.1 Da | | Formula | C4H7NO2 | | Multiplicity | 1 | | Point group | C1 | | Symmetry number | 1 | | Rotatable bonds | 2 | | StdInChi | InChI=1S/C4H7NO2/c5-3-1-2-4(6)7/h1-2H,3,5H2,(H,6,7)/b2-1+ |
Liquid properties
| Property | Unit | T (K) | Experiment | GAFF-ESP-2012 | OPLS | CGenFF | COSMO-RS | kowwin | GAFF-ESP | XlogP3 |
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Flexible models Hydrogen constrained All bonds constrained.
Gas properties
| Property | Unit | T (K) | Experiment | G2 | G3 | G4 | CBS-QB3 | W1BD | W1U | B3LYP/aug-cc-pVTZ | BS | CGenFF | GAFF-BCC-2018 | GAFF-ESP-2018 | AXpp | AXpg | AXps |
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References
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