| Formula | CHNO |
| MW | 43.03 |
| InChIKey | OWIKHYCFFJSOEH-UHFFFAOYNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 4 |
| Number_Heavy_Atoms | 3 |
| Number_Rings | 0 |
| Number_Bonds | 3 |
| Rotat_Bonds | 0 |
| Unbranched_Chain | 3 |
| Chiral_Centers | 0 |
| ONatoms | 2 |
| HB_Donor | 0 |
| HB_Acceptor | 1 |
| OpenEye_HB_Donors | 1 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 2 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | 0.83 |
| logP | 0.0007 |
| PSA | 40.92 |
| MR | 9.0842 |
| ABS | 0.55 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -6.57393 |
| PM7_Total_Energy_ev | -616.8087 |
| PM7_Electronic_Energy_ev | -1312.94628 |
| PM7_Dipole_Debye | 2.09717 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -11.492 |
| PM7_LUMO_Energy_ev | 0.053 |
| PM7_COSMO_Area_square_ang | 69.87 |
| PM7_COSMO_Volue_cubic_ang | 51.35 |
| PM7_Electron_Affinity_ev | -0.053 |
| PM7_Ionization_Energy_ev | 11.492 |
| PM7_Energy_Gap_ev | 11.545 |
| PM7_Global_Hardness_ev | 5.7725 |
| PM7_Global_Softness_ev | 0.17323516673884798 |
| PM7_Chemical_Potential_ev | -5.7195 |
| PM7_Electronigativity_ev | 5.7195 |
| PM7_Back_Donation_Energy_ev | -1.443125 |
| PM7_Electrophilicity_ev | 2.833493308791685 |
| OPENEYE_Name | isocyanic acid |
| SMILES | C(=N)=O |
| Canonical_SMILES | N=C=O |
| InChI | 1/CHNO/c2-1-3/h2H |
| InChI_3D | 1S/CHNO/c2-1-3/h2H |
| AuxInfo | 1/0/N:1,2,3/rA:4nCNOH/rB:d1;d1;s2;/rC:;1,0,0;-1,0,0;1.25,.433,0; |
| Duplicates | ChEBI29202 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29202.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29202.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029000-0000029249/ChEBI29202.sdf |