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Chemical ID: 4257436
Chemical ID:
4257436
Name [?]:
2-[4-(2-methylbenzoyl)piperazin-1-yl]carbonylbenzoic acid
SMILES [?]:
Cc1ccccc1C(=O)N2CCN(CC2)C(=O)c3ccccc3C(=O)O
InChi [?]:
InChI=1/C20H20N2O4/c1-14-6-2-3-7-15(14)18(23)21-10-12-22(13-11-21)19(24)16-8-4-5-9-17(16)20(25)26/h2-9H,10-13H2,1H3,(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,4,5,20,21,3,6,19,22,11,15,12,14,2,7,18,23,8,16,24,10,13,9,17,25,26/E:(10,11)(12,13)(25,26)/rA:26nCCCCCCCCONCCNCCCOCCCCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;s13;s10s14;s13;d16;s16;s18;d19;s20;d21;d18s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.55412 |
Area: | 542.092 |
Solvation: | -3.99819 |
Coulombic: | -62.4711 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 352.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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