| Formula | CH2NO2 |
| MW | 60.03 |
| InChIKey | KXDHJXZQYSOELW-RIXUVFSSNA-M |
| Entry_Date | 2023-11-01 |
| Net_Charge | -1 |
| 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 | 2 |
| OpenEye_HB_Acceptors | 2 |
| Lipinski_HB_Donors | 1 |
| Lipinski_HB_Acceptors | 3 |
| Lipinski_Violations | 0 |
| XLogP3 | 0 |
| XLogP | -0.69 |
| logP | 0.3234 |
| PSA | 63.32 |
| MR | 11.7892 |
| ABS | 0.85 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -116.25965 |
| PM7_Total_Energy_ev | -928.40691 |
| PM7_Electronic_Energy_ev | -2401.89382 |
| PM7_Dipole_Debye | 4.91667 |
| PM7_Point_Group | C2v |
| PM7_HOMO_Energy_ev | -4.545 |
| PM7_LUMO_Energy_ev | 8.475 |
| PM7_COSMO_Area_square_ang | 81.96 |
| PM7_COSMO_Volue_cubic_ang | 63.31 |
| PM7_Electron_Affinity_ev | -8.475 |
| PM7_Ionization_Energy_ev | 4.545 |
| PM7_Energy_Gap_ev | 13.02 |
| PM7_Global_Hardness_ev | 6.51 |
| PM7_Global_Softness_ev | 0.15360983102918588 |
| PM7_Chemical_Potential_ev | 1.965 |
| PM7_Electronigativity_ev | -1.965 |
| PM7_Back_Donation_Energy_ev | -1.6275 |
| PM7_Electrophilicity_ev | 0.2965610599078341 |
| OPENEYE_Name | carbamate |
| SMILES | C(=O)(N)[O-] |
| Canonical_SMILES | NC(=O)O |
| InChI | 1/CH3NO2/c2-1(3)4/h2H2,(H,3,4)/p-1/fCH2NO2/q-1 |
| InChI_3D | 1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4) |
| AuxInfo | 1/1/N:1,2,3,4/E:(3,4)/F:m/E:m/rA:6nCNO-OHH/rB:s1;s1;d1;s2;s2;/rC:;-.5,-.866,0;-.5,.866,0;1,0,0;-.25,-1.299,0;-1,-.866,0; |
| Duplicates | ChEBI13941 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13941.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13941.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000013750-0000013999/ChEBI13941.sdf |