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Chemical ID: 7976188
Chemical ID:
7976188
Name [?]:
3-[4-(4-chloro-3-methyl-phenoxy)phenyl]-2-(2-thienyl)prop-2-enoic acid
SMILES [?]:
Cc1cc(ccc1Cl)Oc2ccc(cc2)\C=C(\c3cccs3)/C(=O)O
InChi [?]:
InChI=1/C20H15ClO3S/c1-13-11-16(8-9-18(13)21)24-15-6-4-14(5-7-15)12-17(20(22)23)19-3-2-10-25-19/h2-12H,1H3,(H,22,23)/b17-12-
InChi Info:
AuxInfo=1/1/N:1,20,19,12,14,11,15,5,6,21,3,16,2,13,10,4,17,7,18,23,8,24,25,9,22/E:(4,5)(6,7)(22,23)/rA:25nCCCCCCCClOCCCCCCCCCCCCSCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s4;s9;s10;d11;s12;d13;d10s14;s13;d16;s17;d18;s19;d20;s18s21;s17;d23;s23;/rC:5.6432,-4.7006,-2.3025;4.7474,-3.506,-2.099;3.393,-3.6857,-1.8944;2.5688,-2.5856,-1.7066;3.107,-1.3066,-1.7248;4.4615,-1.1313,-1.9297;5.2828,-2.2303,-2.1116;6.9852,-2.0072,-2.3684;1.2362,-2.7603,-1.5056;1.0104,-4.0987,-1.5125;1.1903,-4.8375,-.3482;.9633,-6.1949,-.3493;.5499,-6.8324,-1.5268;.3699,-6.0827,-2.697;.5948,-4.725,-2.6825;.3069,-8.2785,-1.5345;-.4416,-8.8498,-.5471;-.5124,-10.3187,-.4315;-.0651,-11.1283,.5808;-.2447,-12.4892,.4672;-.8565,-12.9862,-.6386;-1.2099,-11.5045,-1.5695;-1.1778,-8.0013,.4017;-1.2321,-6.7995,.2269;-1.7925,-8.5562,1.4658;
Chemical Details
Atom Count
Formula: | C20H15ClO3S |
All Atoms: | 40 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2614 |
Area: | 568.47 |
Solvation: | -2.95035 |
Coulombic: | -38.2836 |
Bond Count [?]
All: | 42 |
Single: | 32 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 370.85 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.12 |
LogP (Chemaxon): | 5.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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