ChemDB: Chemical Search
Download
Chemical ID: 4581191
Chemical ID:
4581191
Name [?]:
None
SMILES [?]:
Cc1cc(=O)oc2c1ccc3c2CN(CO3)C(C)c4ccccc4
InChi [?]:
InChI=1/C20H19NO3/c1-13-10-19(22)24-20-16(13)8-9-18-17(20)11-21(12-23-18)14(2)15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,22,21,23,20,24,9,10,3,13,15,2,17,19,8,12,11,4,7,14,5,16,6/E:(4,5)(6,7)/rA:24cCCCCOOCCCCCCCNCOCCCCCCCC/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s12;s13;s14;s11s15;s14;s17;s17;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.17661 |
Area: | 507.999 |
Solvation: | -3.52337 |
Coulombic: | -33.0766 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 321.37 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.59 |
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 |
---|