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Chemical ID: 7965498
Chemical ID:
7965498
Name [?]:
3-[[3-(4-bromophenyl)-1-(4-methoxyphenyl)-pyrazol-4-yl]methylene]-6-fluoro-chroman-4-one
SMILES [?]:
COc1ccc(cc1)n2cc(c(n2)c3ccc(cc3)Br)C=C4COc5ccc(cc5C4=O)F
InChi [?]:
InChI=1/C26H18BrFN2O3/c1-32-22-9-7-21(8-10-22)30-14-17(25(29-30)16-2-4-19(27)5-3-16)12-18-15-33-24-11-6-20(28)13-23(24)26(18)31/h2-14H,15H2,1H3/b18-12+
InChi Info:
AuxInfo=1/0/N:1,15,19,16,18,27,5,7,4,8,26,21,29,10,23,14,11,22,17,28,6,3,30,25,12,31,20,33,13,9,32,2,24/E:(2,3)(4,5)(7,8)(9,10)/rA:33nCOCCCCCCNCCCNCCCCCCBrCCCOCCCCCCCOF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s17;s11;d21;s22;s23;s24;s25;d26;s27;d28;d25s29;s22s30;d31;s28;/rC:-.2297,1.2481,.004;-.074,-.1714,-.0474;.5799,-.5362,1.0871;.9463,.4268,2.0165;1.6108,.057,3.1687;1.9122,-1.2791,3.3976;1.5449,-2.2425,2.4673;.8758,-1.872,1.318;2.5873,-1.6551,4.5669;2.9347,-2.9136,4.8899;3.5807,-2.8733,6.1126;3.6023,-1.4636,6.5215;3.0068,-.7784,5.5712;4.1899,-.916,7.7671;4.1382,-1.6545,8.9486;4.6872,-1.1402,10.1052;5.2881,.1068,10.0941;5.3419,.8444,8.9239;4.8015,.337,7.7602;6.0379,.8054,11.6834;4.1335,-4.0122,6.853;4.3659,-5.1846,6.217;4.2607,-5.3035,4.7155;5.2902,-6.1325,4.1989;5.2137,-7.3734,4.7258;5.3944,-8.4857,3.9132;5.3329,-9.755,4.4514;5.0922,-9.9402,5.8051;4.9037,-8.8468,6.6291;4.9571,-7.5652,6.0905;4.7286,-6.3673,6.9357;4.8374,-6.3902,8.1489;5.0415,-11.1892,6.3177;
Chemical Details
Atom Count
Formula: | C14H21NO |
All Atoms: | 51 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8393 |
Area: | 672.804 |
Solvation: | -5.98076 |
Coulombic: | -32.5912 |
Bond Count [?]
All: | 55 |
Single: | 42 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 505.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 6.16 |
LogP (Chemaxon): | 6.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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