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Chemical ID: 7965491
Chemical ID:
7965491
Name [?]:
3-[[1,3-bis(4-chlorophenyl)pyrazol-4-yl]methylene]-6-fluoro-chroman-4-one
SMILES [?]:
c1cc(ccc1c2c(cn(n2)c3ccc(cc3)Cl)C=C4COc5ccc(cc5C4=O)F)Cl
InChi [?]:
InChI=1/C25H15Cl2FN2O2/c26-18-3-1-15(2-4-18)24-16(13-30(29-24)21-8-5-19(27)6-9-21)11-17-14-32-23-10-7-20(28)12-22(23)25(17)31/h1-13H,14H2/b17-11+
InChi Info:
AuxInfo=1/0/N:1,5,2,4,14,16,25,13,17,24,19,27,9,21,6,8,20,3,15,26,12,28,23,7,29,32,18,31,11,10,30,22/E:(1,2)(3,4)(5,6)(8,9)/rA:32nCCCCCCCCCNNCCCCCCClCCCOCCCCCCCOFCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s8;d19;s20;s21;s22;s23;d24;s25;d26;d23s27;s20s28;d29;s26;s3;/rC:-.1991,1.5054,-.2408;.9629,2.2414,-.3477;2.1796,1.5998,-.5058;2.2372,.2174,-.5573;1.0811,-.5281,-.4517;-.1467,.113,-.292;-1.3918,-.6827,-.1776;-2.5648,-.3555,.6423;-3.478,-1.3743,.4384;-2.9307,-2.2507,-.4228;-1.6572,-1.8118,-.7953;-3.5459,-3.423,-.8807;-4.8236,-3.7528,-.4479;-5.428,-4.9088,-.9012;-4.7615,-5.7384,-1.786;-3.4881,-5.412,-2.2188;-2.8814,-4.2545,-1.7727;-5.5238,-7.1911,-2.3534;-2.7343,.8176,1.506;-3.6892,.8192,2.4658;-4.4628,-.4301,2.813;-4.6678,-.5269,4.2139;-5.3614,.5381,4.6699;-6.3783,.3587,5.5994;-7.0785,1.4466,6.0798;-6.7795,2.73,5.6457;-5.7755,2.9288,4.717;-5.0716,1.8349,4.2237;-4.0082,2.0034,3.2028;-3.4526,3.0691,3.0041;-7.47,3.7852,6.1305;3.638,2.5318,-.6403;
Chemical Details
Atom Count
Formula: | C11H15NO |
All Atoms: | 47 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0706 |
Area: | 673.08 |
Solvation: | -4.75639 |
Coulombic: | -26.7231 |
Bond Count [?]
All: | 51 |
Single: | 38 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 465.303 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.69 |
LogP (Chemaxon): | 6.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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