ChemDB: Chemical Search
Download
Chemical ID: 5627994
Chemical ID:
5627994
Name [?]:
5-(2-chlorobenzoyl)-9-methyl-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-8,10,12-trien-3-one
SMILES [?]:
Cc1ccc2c(c1)C(N(CC(=O)N2)C(=O)c3ccccc3Cl)c4ccccc4
InChi [?]:
InChI=1/C23H19ClN2O2/c1-15-11-12-20-18(13-15)22(16-7-3-2-4-8-16)26(14-21(27)25-20)23(28)17-9-5-6-10-19(17)24/h2-13,22H,14H2,1H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,26,25,27,18,19,24,28,17,20,3,4,7,10,2,23,16,6,21,5,11,8,14,22,13,9,12,15/E:(3,4)(7,8)/rA:28cCCCCCCCCNCCONCOCCCCCCClCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;d11;s5s11;s9;d14;s14;s16;d17;s18;d19;d16s20;s21;s8;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19ClN2O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4595 |
Area: | 552.144 |
Solvation: | -3.34411 |
Coulombic: | -40.983 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 390.862 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.83 |
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 |
---|