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Chemical ID: 7973704
Chemical ID:
7973704
Name [?]:
3-azepan-1-yl-6-chloro-2-phenyl-quinoline-4-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2c(c(c3cc(ccc3n2)Cl)C(=O)O)N4CCCCCC4
InChi [?]:
InChI=1/C22H21ClN2O2/c23-16-10-11-18-17(14-16)19(22(26)27)21(25-12-6-1-2-7-13-25)20(24-18)15-8-4-3-5-9-15/h3-5,8-11,14H,1-2,6-7,12-13H2,(H,26,27)
InChi Info:
AuxInfo=1/1/N:24,25,1,2,6,23,26,3,5,13,14,22,27,11,4,12,10,15,9,7,8,18,17,16,21,19,20/E:(1,2)(4,5)(6,7)(8,9)(12,13)(26,27)/rA:27nCCCCCCCCCCCCCCCNClCOONCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s12;s9;d18;s18;s8;s21;s22;s23;s24;s25;s21s26;/rC:-.4037,.5007,-.4378;.6367,1.4059,-.3277;1.9381,.9572,-.2328;2.2036,-.4117,-.248;1.1506,-1.3193,-.3591;-.1466,-.8586,-.4534;3.5989,-.9,-.1469;3.8793,-1.9983,.6977;5.1945,-2.4627,.7963;6.2119,-1.7676,.0038;7.5534,-2.1598,.0359;8.4713,-1.4868,-.7182;8.0861,-.4131,-1.519;6.7881,-.0067,-1.5718;5.8145,-.6773,-.8089;4.5338,-.3015,-.849;10.1372,-1.9736,-.6785;5.5423,-3.6015,1.6603;5.5111,-4.7327,1.2167;5.8956,-3.3904,2.944;2.8665,-2.6052,1.4171;3.3123,-2.6489,2.8224;2.1036,-2.8154,3.7095;1.9022,-4.2945,4.1037;2.1795,-5.2378,2.9151;1.6257,-4.6953,1.6226;2.7251,-3.8916,.9023;
Chemical Details
Atom Count
Formula: | C22H21ClN2O2 |
All Atoms: | 48 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4579 |
Area: | 546.466 |
Solvation: | -2.20374 |
Coulombic: | -42.8262 |
Bond Count [?]
All: | 51 |
Single: | 42 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 380.867 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.82 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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