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Chemical ID: 6839910
Chemical ID:
6839910
Name [?]:
4-(3-methoxyphenyl)amino-8-(trifluoromethyl)quinoline-3-carboxylate
SMILES [?]:
COc1cccc(c1)Nc2c3cccc(c3ncc2C(=O)[O-])C(F)(F)F
InChi [?]:
InChI=1/C18H13F3N2O3/c1-26-11-5-2-4-10(8-11)23-15-12-6-3-7-14(18(19,20)21)16(12)22-9-13(15)17(24)25/h2-9H,1H3,(H,22,23)(H,24,25)/p-1
InChi Info:
AuxInfo=1/1/N:1,5,13,6,4,12,14,8,18,7,3,11,19,15,10,16,20,23,24,25,26,17,9,21,22,2/E:(19,20,21)(24,25)/rA:26nCOCCCCCCNCCCCCCCNCCCOO-CFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s11;d12;s13;d14;d11s15;s16;d17;d10s18;s19;d20;s20;s15;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12F3N2O3- |
All Atoms: | 38 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.6717 |
Area: | 508.767 |
Solvation: | -43.3909 |
Coulombic: | -42.466 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 361.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.95 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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