ChemDB: Chemical Search
Download
Chemical ID: 4624351
Chemical ID:
4624351
Name [?]:
8-(3-hydroxyphenyl)-2-methyl-5-phenyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(C2)c4cccc(c4)O
InChi [?]:
InChI=1/C19H17N3O3/c1-21-15-11-22(13-8-5-9-14(23)10-13)18(24)16(15)17(20-19(21)25)12-6-3-2-4-7-12/h2-10,17,23H,11H2,1H3,(H,20,25)
InChi Info:
AuxInfo=1/1/N:1,12,11,13,21,10,14,20,22,24,18,9,19,23,3,4,5,15,7,6,2,17,25,16,8/E:(3,4)(6,7)/rA:25cCNCCCNCOCCCCCCCONCCCCCCCO/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s4;d15;s15;s3s17;s17;s19;d20;s21;d22;d19s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17N3O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.16908 |
Area: | 517.49 |
Solvation: | -3.76816 |
Coulombic: | -63.5176 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 335.357 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.29 |
LogP (Chemaxon): | 0.94 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|