CID 102406417
PubChem CID: 102406417
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C28H26N6O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHAYPWZWSGPJAV-YNOBPPCASA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.442 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.125 |
| Compound Name | CID 102406417 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.202 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.202 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.461761115789476 |
| Inchi | InChI=1S/C28H26N6O4/c1-31-23(35)27(33(3)25(31)37)13-17-15-9-6-8-12-20(15)30-22(17)28(24(36)32(2)26(38)34(28)4)21(27)18-14-29-19-11-7-5-10-16(18)19/h5-12,14,21,29-30H,13H2,1-4H3/t21-,27-,28+/m0/s1 |
| Smiles | CN1C(=O)[C@@]2(CC3=C([C@]4([C@H]2C5=CNC6=CC=CC=C65)C(=O)N(C(=O)N4C)C)NC7=CC=CC=C37)N(C1=O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Echinops Ritro (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thermopsis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients