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Chemical ID: 4258056
Chemical ID:
4258056
Name [?]:
4-oxo-4-(4-phenylpiperazin-1-yl)-butanoic acid
SMILES [?]:
c1ccc(cc1)N2CCN(CC2)C(=O)CCC(=O)O
InChi [?]:
InChI=1/C14H18N2O3/c17-13(6-7-14(18)19)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-5H,6-11H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,15,16,8,12,9,11,4,13,17,7,10,14,18,19/E:(2,3)(4,5)(8,9)(10,11)(18,19)/rA:19nCCCCCCNCCNCCCOCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s7s11;s10;d13;s13;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H18N2O3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.98246 |
Area: | 460.086 |
Solvation: | -3.51969 |
Coulombic: | -47.3104 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 262.304 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.03 |
LogP (Chemaxon): | 0.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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