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Chemical ID: 5104958
Chemical ID:
5104958
Name [?]:
4-oxo-6-sec-butyl-1H-quinoline-3-carboxylic acid
SMILES [?]:
CCC(C)c1ccc2c(c1)c(=O)c(c[nH]2)C(=O)O
InChi [?]:
InChI=1/C14H15NO3/c1-3-8(2)9-4-5-12-10(6-9)13(16)11(7-15-12)14(17)18/h4-8H,3H2,1-2H3,(H,15,16)(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,4,2,6,7,10,14,3,5,9,13,8,11,16,15,12,17,18/E:(17,18)/rA:18cCCCCCCCCCCCOCCNCOO/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s9;d11;s11;d13;s8s14;s13;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.91641 |
Area: | 429.116 |
Solvation: | -2.81149 |
Coulombic: | -47.1291 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 245.274 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.3 |
LogP (Chemaxon): | 3.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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