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Chemical ID: 4257695
Chemical ID:
4257695
Name [?]:
5-(4-allylpiperazin-1-yl)-5-oxo-pentanoic acid
SMILES [?]:
C=CCN1CCN(CC1)C(=O)CCCC(=O)O
InChi [?]:
InChI=1/C12H20N2O3/c1-2-6-13-7-9-14(10-8-13)11(15)4-3-5-12(16)17/h2H,1,3-10H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,2,13,12,14,3,5,9,6,8,10,15,4,7,11,16,17/E:(7,8)(9,10)(16,17)/rA:17nCCCNCCNCCCOCCCCOO/rB:d1;s2;s3;s4;s5;s6;s7;s4s8;s7;d10;s10;s12;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H20N2O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.4832 |
Area: | 455.352 |
Solvation: | -3.90059 |
Coulombic: | -45.9898 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 240.299 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | -0.16 |
LogP (Chemaxon): | -3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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