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Chemical ID: 7964370
Chemical ID:
7964370
Name [?]:
2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-4-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)-pyridine
SMILES [?]:
CSc1ccc(cc1)c2cc(cc(n2)c3ccc4c(c3)OCCO4)c5ccc(cc5)F
InChi [?]:
InChI=1/C26H20FNO2S/c1-31-22-9-4-18(5-10-22)23-14-20(17-2-7-21(27)8-3-17)15-24(28-23)19-6-11-25-26(16-19)30-13-12-29-25/h2-11,14-16H,12-13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,26,30,5,7,16,27,29,4,8,17,23,22,10,12,20,25,6,15,11,28,3,9,13,18,19,31,14,24,21,2/E:(2,3)(4,5)(7,8)(9,10)/rA:31nCSCCCCCCCCCCCNCCCCCCOCCOCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;d9s13;s13;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;s11;s25;d26;s27;d28;d25s29;s28;/rC:-.0225,1.8097,.012;.0021,-.0041,.002;.8881,-.3063,1.4948;1.3227,.7619,2.2731;2.0152,.5275,3.4409;2.2805,-.7815,3.8427;1.844,-1.851,3.0611;1.1471,-1.6128,1.8966;3.026,-1.0357,5.0986;3.2908,-2.3458,5.4882;3.9941,-2.5738,6.6726;4.4059,-1.4702,7.4234;4.1035,-.1904,6.9687;3.4375,-.0122,5.8352;4.5357,.9886,7.7577;5.2458,.8156,8.9448;5.6398,1.9158,9.6712;5.3393,3.2066,9.2336;4.6389,3.3844,8.0511;4.2401,2.273,7.3147;4.3187,4.6012,7.5388;4.4082,5.5755,8.5731;5.7749,5.4278,9.252;5.761,4.2296,10.021;4.2962,-3.9548,7.1231;4.9941,-4.1654,8.3108;5.2725,-5.4512,8.7263;4.8596,-6.5323,7.9642;4.1658,-6.3274,6.7824;3.8778,-5.0452,6.3627;5.1347,-7.7898,8.3745;
Chemical Details
Atom Count
Formula: | C6H10BrNO |
All Atoms: | 51 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6134 |
Area: | 650.979 |
Solvation: | -4.66111 |
Coulombic: | -28.8382 |
Bond Count [?]
All: | 55 |
Single: | 43 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 429.507 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.29 |
LogP (Chemaxon): | 6.7 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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