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Chemical ID: 4257507
Chemical ID:
4257507
Name [?]:
5-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]-5-oxo-pentanoic acid
SMILES [?]:
Cc1ccc(cc1)OCC(=O)N2CCN(CC2)C(=O)CCCC(=O)O
InChi [?]:
InChI=1/C18H24N2O5/c1-14-5-7-15(8-6-14)25-13-17(22)20-11-9-19(10-12-20)16(21)3-2-4-18(23)24/h5-8H,2-4,9-13H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,3,7,4,6,14,16,13,17,9,2,5,18,10,23,15,12,19,11,24,25,8/E:(5,6)(7,8)(9,10)(11,12)(23,24)/rA:25nCCCCCCCOCCONCCNCCCOCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;s13;s14;s15;s12s16;s15;d18;s18;s20;s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H24N2O5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.00742 |
Area: | 588.357 |
Solvation: | -6.7015 |
Coulombic: | -63.3979 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 348.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 0.85 |
LogP (Chemaxon): | 0.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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