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Chemical ID: 7974351
Chemical ID:
7974351
Name [?]:
2-(4-hydroxy-2-methyl-6-oxo-1-pyridyl)-4-methyl-pentanoic acid
SMILES [?]:
Cc1cc(cc(=O)n1[C@H](CC(C)C)C(=O)O)O
InChi [?]:
InChI=1/C12H17NO4/c1-7(2)4-10(12(16)17)13-8(3)5-9(14)6-11(13)15/h5-7,10,14H,4H2,1-3H3,(H,16,17)/t10-/m1/s1
InChi Info:
AuxInfo=1/1/N:12,13,1,10,3,5,11,2,4,9,6,14,8,17,7,15,16/E:(1,2)(16,17)/it:im/rA:17cCCCCCCONCCCCCCOOO/rB:s1;d2;s3;d4;s5;d6;s2s6;s8;s9;s10;s11;s11;s9;d14;s14;s4;/rC:-.3783,1.4739,.0577;-.1699,-.0182,.0249;-.2737,-.6797,-1.1477;-.0794,-2.0749,-1.1845;.2156,-2.7413,-.0096;.3127,-2.0121,1.1813;.573,-2.5858,2.2275;.1254,-.6793,1.1748;.2305,.0693,2.4298;1.6026,-.1804,3.0591;2.6921,.3951,2.1521;2.5484,1.9169,2.0848;4.068,.0372,2.7174;-.8478,-.3868,3.3785;-1.6245,-1.2487,3.0411;-.9455,.1645,4.5985;-.1805,-2.7528,-2.3528;
Chemical Details
Atom Count
Formula: | C12H17NO4 |
All Atoms: | 34 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.53407 |
Area: | 405.282 |
Solvation: | -3.59798 |
Coulombic: | -58.245 |
Bond Count [?]
All: | 34 |
Single: | 30 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 239.268 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.53 |
LogP (Chemaxon): | 1.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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