ChemDB: Chemical Search
Download
Chemical ID: 4651379
Chemical ID:
4651379
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2=NN3C(C2)c4ccccc4OC3c5ccc(cc5)Cl
InChi [?]:
InChI=1/C24H21ClN2O2/c1-2-28-19-13-9-16(10-14-19)21-15-22-20-5-3-4-6-23(20)29-24(27(22)26-21)17-7-11-18(25)12-8-17/h3-14,22,24H,2,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,17,18,16,19,24,28,6,8,25,27,5,9,14,7,23,26,4,15,10,13,20,22,29,11,12,3,21/E:(7,8)(9,10)(11,12)(13,14)/rA:29cCCOCCCCCCCNNCCCCCCCCOCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10s13;s13;s15;d16;s17;d18;d15s19;s20;s12s21;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21ClN2O2 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.283 |
Area: | 621.196 |
Solvation: | -4.24691 |
Coulombic: | -24.2638 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 404.889 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.37 |
LogP (Chemaxon): | 5.67 |
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 |
---|