| Formula | C3H5N |
| MW | 55.08 |
| InChIKey | TUVFMMNANXKTRP-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 9 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 8 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 4 |
| Chiral_Centers | 0 |
| ONatoms | 1 |
| HB_Donor | 0 |
| HB_Acceptor | 0 |
| OpenEye_HB_Donors | 0 |
| OpenEye_HB_Acceptors | 0 |
| Lipinski_HB_Donors | 0 |
| Lipinski_HB_Acceptors | 1 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.25 |
| logP | 0.8305 |
| PSA | 12.36 |
| MR | 19.746 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | 41.95548 |
| PM7_Total_Energy_ev | -620.69824 |
| PM7_Electronic_Energy_ev | -1945.36589 |
| PM7_Dipole_Debye | 2.0976 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -9.947 |
| PM7_LUMO_Energy_ev | -0.329 |
| PM7_COSMO_Area_square_ang | 102.28 |
| PM7_COSMO_Volue_cubic_ang | 85.09 |
| PM7_Electron_Affinity_ev | 0.329 |
| PM7_Ionization_Energy_ev | 9.947 |
| PM7_Energy_Gap_ev | 9.618 |
| PM7_Global_Hardness_ev | 4.809 |
| PM7_Global_Softness_ev | 0.20794343938448742 |
| PM7_Chemical_Potential_ev | -5.138 |
| PM7_Electronigativity_ev | 5.138 |
| PM7_Back_Donation_Energy_ev | -1.20225 |
| PM7_Electrophilicity_ev | 2.744754002911208 |
| OPENEYE_Name | ~{N}-vinylmethanimine |
| SMILES | C=CN=C |
| Canonical_SMILES | C=NC=C |
| InChI | 1/C3H5N/c1-3-4-2/h3H,1-2H2 |
| InChI_3D | 1S/C3H5N/c1-3-4-2/h3H,1-2H2 |
| AuxInfo | 1/0/N:1,2,3,4/rA:9nCCCNHHHHH/rB:;d1;d2s3;s1;s1;s2;s2;s3;/rC:;2.5,.866,0;1,0,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;2.75,.433,0;2.75,1.299,0;1.25,-.433,0; |
| Duplicates | ChEBI184502 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184502.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184502.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184502.sdf |