| Formula | CH3NO2 |
| MW | 61.04 |
| InChIKey | KXDHJXZQYSOELW-TULZNQERNA-N |
| Entry_Date | 2023-09-01 |
| Net_Charge | 0 |
| Number_Atoms | 7 |
| Number_Heavy_Atoms | 4 |
| Number_Rings | 0 |
| Number_Bonds | 6 |
| Rotat_Bonds | 1 |
| Unbranched_Chain | 1 |
| Chiral_Centers | 0 |
| ONatoms | 3 |
| HB_Donor | 2 |
| HB_Acceptor | 2 |
| OpenEye_HB_Donors | 3 |
| OpenEye_HB_Acceptors | 1 |
| Lipinski_HB_Donors | 2 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -1.4 |
| logP | 0.3234 |
| PSA | 63.32 |
| MR | 11.7892 |
| ABS | 0.55 |
| Solubility | very |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -88.0988 |
| PM7_Total_Energy_ev | -940.5138 |
| PM7_Electronic_Energy_ev | -2547.89496 |
| PM7_Dipole_Debye | 5.21697 |
| PM7_Point_Group | Cs |
| PM7_HOMO_Energy_ev | -10.953 |
| PM7_LUMO_Energy_ev | 1.261 |
| PM7_COSMO_Area_square_ang | 85.2 |
| PM7_COSMO_Volue_cubic_ang | 66.61 |
| PM7_Electron_Affinity_ev | -1.261 |
| PM7_Ionization_Energy_ev | 10.953 |
| PM7_Energy_Gap_ev | 12.214 |
| PM7_Global_Hardness_ev | 6.107 |
| PM7_Global_Softness_ev | 0.1637465203864418 |
| PM7_Chemical_Potential_ev | -4.846 |
| PM7_Electronigativity_ev | 4.846 |
| PM7_Back_Donation_Energy_ev | -1.52675 |
| PM7_Electrophilicity_ev | 1.9226883903717047 |
| OPENEYE_Name | carbamic acid |
| SMILES | C(=O)(N)O |
| Canonical_SMILES | NC(=O)O |
| InChI | 1/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/f/h3H |
| InChI_3D | 1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4) |
| AuxInfo | 1/1/N:1,2,3,4/E:(3,4)/F:1,2,4,3/rA:7nCNOOHHH/rB:s1;d1;s1;s2;s2;s4;/rC:;-.5,-.866,0;1,0,0;-.5,.866,0;-.25,-1.299,0;-1,-.866,0;-.25,1.299,0; |
| Duplicates | DB04261 |
| mol2_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04261.mol2 |
| pdbqt_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04261.pdbqt |
| sdf_Path | /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04261.sdf |