ChemDB: Chemical Search
Download
Chemical ID: 5424171
Chemical ID:
5424171
Name [?]:
None
SMILES [?]:
c1cc2c(cc1C(=O)OCC(=O)N3CCCCCC3)nc4n(c2=O)CCCCC4
InChi [?]:
InChI=1/C22H27N3O4/c26-20(24-11-5-1-2-6-12-24)15-29-22(28)16-9-10-17-18(14-16)23-19-8-4-3-7-13-25(19)21(17)27/h9-10,14H,1-8,11-13,15H2
InChi Info:
AuxInfo=1/0/N:16,17,27,28,15,18,26,29,1,2,14,19,25,5,10,6,3,4,21,11,23,7,20,13,22,12,24,8,9/E:(1,2)(5,6)(11,12)/rA:29nCCCCCCCOOCCONCCCCCCNCNCOCCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;d11;s11;s13;s14;s15;s16;s17;s13s18;s4;d20;s21;s3s22;d23;s22;s25;s26;s27;s21s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N3O4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4824 |
Area: | 610.544 |
Solvation: | -3.78116 |
Coulombic: | -58.0144 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 397.468 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.24 |
LogP (Chemaxon): | 1.94 |
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 |
---|