| Formula | C2H5NO |
| MW | 59.07 |
| InChIKey | ATHHXGZTWNVVOU-TULZNQERNA-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 | 2 |
| HB_Donor | 1 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.53 |
| logP | 0.389 |
| PSA | 29.1 |
| MR | 15.1187 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -41.4576 |
| PM7_Total_Energy_ev | -794.73283 |
| PM7_Electronic_Energy_ev | -2380.38879 |
| PM7_Dipole_Debye | 4.11489 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.824 |
| PM7_LUMO_Energy_ev | 1.278 |
| PM7_COSMO_Area_square_ang | 95.86 |
| PM7_COSMO_Volue_cubic_ang | 79.21 |
| PM7_Electron_Affinity_ev | -1.278 |
| PM7_Ionization_Energy_ev | 9.824 |
| PM7_Energy_Gap_ev | 11.102 |
| PM7_Global_Hardness_ev | 5.551 |
| PM7_Global_Softness_ev | 0.18014772113132768 |
| PM7_Chemical_Potential_ev | -4.273 |
| PM7_Electronigativity_ev | 4.273 |
| PM7_Back_Donation_Energy_ev | -1.38775 |
| PM7_Electrophilicity_ev | 1.6446161952801297 |
| OPENEYE_Name | ~{N}-methylformamide |
| SMILES | C(=O)NC |
| Canonical_SMILES | CNC=O |
| InChI | 1/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)/f/h3H |
| InChI_3D | 1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4) |
| AuxInfo | 1/1/N:2,1,3,4/F:m/rA:9nCCNOHHHHH/rB:;s1s2;d1;s1;s2;s2;s2;s3;/rC:;-1.5,-.866,0;-.5,-.866,0;1,0,0;-.25,.433,0;-1.5,-.366,0;-1.5,-1.366,0;-2,-.866,0;-.25,-1.299,0; |
| Duplicates | ChEBI7438 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7438.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7438.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000007250-0000007499/ChEBI7438.sdf |