ChemDB: Chemical Search
Download
Chemical ID: 4581668
Chemical ID:
4581668
Name [?]:
None
SMILES [?]:
Cc1c(c(=O)oc2c1ccc3c2CN(CO3)Cc4ccc(cc4)Cl)C
InChi [?]:
InChI=1/C20H18ClNO3/c1-12-13(2)20(23)25-19-16(12)7-8-18-17(19)10-22(11-24-18)9-14-3-5-15(21)6-4-14/h3-8H,9-11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,19,23,20,22,9,10,17,13,15,2,3,18,21,8,12,11,7,4,24,14,5,16,6/E:(3,4)(5,6)/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;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18ClNO3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.98702 |
Area: | 545.258 |
Solvation: | -3.64443 |
Coulombic: | -33.0671 |
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 |
---|