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Chemical ID: 4257634
Chemical ID:
4257634
Name [?]:
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
SMILES [?]:
Cc1ccc(cc1)C(=O)N2CCN(CC2)CC(=O)O
InChi [?]:
InChI=1/C14H18N2O3/c1-11-2-4-12(5-3-11)14(19)16-8-6-15(7-9-16)10-13(17)18/h2-5H,6-10H2,1H3,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,12,14,11,15,16,2,5,17,8,13,10,18,19,9/E:(2,3)(4,5)(6,7)(8,9)(17,18)/rA:19nCCCCCCCCONCCNCCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s13;s10s14;s13;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18N2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.95021 |
Area: | 451.591 |
Solvation: | -3.33957 |
Coulombic: | -49.0355 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 262.304 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.03 |
LogP (Chemaxon): | -1.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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