ChemDB: Chemical Search
Download
Chemical ID: 5835588
Chemical ID:
5835588
Name [?]:
2-[4-(2-carboxycyclohexyl)carbonylpiperazin-1-yl]carbonylcyclohexane-1-carboxylic acid
SMILES [?]:
C1CCC(C(C1)C(=O)N2CCN(CC2)C(=O)C3CCCCC3C(=O)O)C(=O)O
InChi [?]:
InChI=1/C20H30N2O6/c23-17(13-5-1-3-7-15(13)19(25)26)21-9-11-22(12-10-21)18(24)14-6-2-4-8-16(14)20(27)28/h13-16H,1-12H2,(H,25,26)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,19,2,20,6,18,3,21,10,14,11,13,5,17,4,22,7,15,26,23,9,12,8,16,27,28,24,25/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26,27,28)/gE:(1,2)/rA:28cCCCCCCCONCCNCCCOCCCCCCCOOCOO/rB:s1;s2;s3;s4;s1s5;s5;d7;s7;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;s18;s19;s20;s17s21;s22;d23;s23;s4;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30N2O6 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 8.12678 |
Area: | 561.95 |
Solvation: | -5.92199 |
Coulombic: | -81.1712 |
Bond Count [?]
All: | 30 |
Single: | 26 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 394.462 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 0.79 |
LogP (Chemaxon): | 0.98 |
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 |
---|