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Chemical ID: 4680693
Chemical ID:
4680693
Name [?]:
1,3-dimethyl-4-phenyl-quinoline
SMILES [?]:
Cc1c[n+](c2ccccc2c1c3ccccc3)C
InChi [?]:
InChI=1/C17H16N/c1-13-12-18(2)16-11-7-6-10-15(16)17(13)14-8-4-3-5-9-14/h3-12H,1-2H3/q+1
InChi Info:
AuxInfo=1/0/N:1,18,15,14,16,8,7,13,17,9,6,3,2,12,10,5,11,4/E:(4,5)(8,9)/CRV:18+1/rA:18nCCCN+CCCCCCCCCCCCCC/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;d2s10;s11;s12;d13;s14;d15;d12s16;s4;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N+ |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -16.9329 |
Area: | 410.237 |
Solvation: | -27.1888 |
Coulombic: | 16.0982 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 234.316 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.26 |
LogP (Chemaxon): | 0.67 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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