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Chemical ID: 6708976
Chemical ID:
6708976
Name [?]:
1,6,8-trimethyl-4-oxo-quinoline-3-carboxylate
SMILES [?]:
Cc1cc(c2c(c1)c(=O)c(cn2C)C(=O)[O-])C
InChi [?]:
InChI=1/C13H13NO3/c1-7-4-8(2)11-9(5-7)12(15)10(13(16)17)6-14(11)3/h4-6H,1-3H3,(H,16,17)/p-1
InChi Info:
AuxInfo=1/1/N:1,17,13,3,7,11,2,4,6,10,5,8,14,12,9,15,16/E:(16,17)/rA:17nCCCCCCCCOCCNCCOO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s12;s10;d14;s14;s4;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H12NO3- |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -35.2265 |
Area: | 392.402 |
Solvation: | -45.0365 |
Coulombic: | -13.537 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 230.239 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.81 |
LogP (Chemaxon): | 2.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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