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Chemical ID: 6834554
Chemical ID:
6834554
Name [?]:
methyl 4-anilino-2-methyl-1H-quinoline-6-carboxylate
SMILES [?]:
Cc1cc(c2cc(ccc2[nH+]1)C(=O)OC)Nc3ccccc3
InChi [?]:
InChI=1/C18H16N2O2/c1-12-10-17(20-14-6-4-3-5-7-14)15-11-13(18(21)22-2)8-9-16(15)19-12/h3-11H,1-2H3,(H,19,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,15,20,19,21,18,22,8,9,3,6,2,7,17,5,10,4,12,11,16,13,14/E:(4,5)(6,7)/rA:22nCCCCCCCCCCN+COOCNCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;d2s10;s7;d12;s12;s14;s4;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N2O2+ |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -19.9989 |
Area: | 494.394 |
Solvation: | -32.3587 |
Coulombic: | -24.2195 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 293.34 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.59 |
LogP (Chemaxon): | 3.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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