Chemical ID: 7973704

c1ccc(cc1)c2c(c(c3cc(ccc3n2)Cl)C(=O)O)N4CCCCCC4
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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Descriptor Annotations

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