ChemDB: Chemical Search
Download
Chemical ID: 4581100
Chemical ID:
4581100
Name [?]:
None
SMILES [?]:
Cc1c(c(=O)oc2c1ccc3c2CN(CO3)Cc4cccc(c4)Cl)C
InChi [?]:
InChI=1/C20H18ClNO3/c1-12-13(2)20(23)25-19-16(12)6-7-18-17(19)10-22(11-24-18)9-14-4-3-5-15(21)8-14/h3-8H,9-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,20,19,21,9,10,23,17,13,15,2,3,18,22,8,12,11,7,4,24,14,5,16,6/rA:25cCCCCOOCCCCCCCNCOCCCCCCCClC/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s12;s13;s14;s11s15;s14;s17;s18;d19;s20;d21;d18s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClNO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.97903 |
Area: | 545.211 |
Solvation: | -3.65123 |
Coulombic: | -33.0782 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 355.815 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.2 |
LogP (Chemaxon): | 5.17 |
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 |
---|