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Pent-2-Enenitrile

PubChem CID: 25833

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Compound Synonyms Pent-2-enenitrile, (2E)-2-Pentenenitrile, Pentenenitrile, DSSTox_CID_5850, DSSTox_RID_77946, DSSTox_GSID_25850, CHEMBL3185046, DTXSID6027894, ISBHMJZRKAFTGE-UHFFFAOYSA-N, Tox21_200185, NCGC00257739-01, CAS-13284-42-9, NS00077392, D92033, 236-297-0
Topological Polar Surface Area 23.8
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 6.0
Isotope Atom Count 0.0
Molecular Complexity 83.4
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name pent-2-enenitrile
Prediction Hob 1.0
Xlogp 1.2
Molecular Formula C5H7N
Prediction Swissadme 0.0
Inchi Key ISBHMJZRKAFTGE-UHFFFAOYSA-N
Fcsp3 0.4
Logs -1.604
Rotatable Bond Count 1.0
Logd 0.602
Compound Name Pent-2-Enenitrile
Prediction Hob Swissadme 0.0
Exact Mass 81.0578
Formal Charge 0.0
Monoisotopic Mass 81.0578
Hydrogen Bond Acceptor Count 1.0
Molecular Weight 81.12
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Esol -1.0581316
Inchi InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3
Smiles CCC=CC#N
Nring 0.0
Defined Bond Stereocenter Count 0.0