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Chemical ID: 7965126
Chemical ID:
7965126
Name [?]:
None
SMILES [?]:
c1ccc(cc1)c2cc(c3c(n2)-c4cc(ccc4OC3)F)c5coc6ccc(cc6c5=O)Cl
InChi [?]:
InChI=1/C27H15ClFNO3/c28-16-6-8-25-20(10-16)27(31)22(14-33-25)18-12-23(15-4-2-1-3-5-15)30-26-19-11-17(29)7-9-24(19)32-13-21(18)26/h1-12,14H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,27,16,26,17,29,14,8,20,23,4,28,15,9,13,30,10,22,7,18,25,11,31,33,21,12,32,19,24/E:(2,3)(4,5)/rA:33nCCCCCCCCCCCNCCCCCCOCFCCOCCCCCCCOCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;d13s17;s18;s10s19;s15;s9;d22;s23;s24;s25;d26;s27;d28;d25s29;s22s30;d31;s28;/rC:-.0167,1.379,.0096;1.1686,2.092,.0021;2.3774,1.426,-.0135;2.4022,.0328,-.0212;1.2051,-.6804,-.0131;.0021,-.0041,.002;3.6986,-.6887,-.0385;3.7081,-2.0794,-.0518;4.9331,-2.7574,-.0669;6.0966,-1.9975,-.0687;6.0039,-.6022,-.0572;4.8334,.0042,-.0465;7.2953,.1269,-.0677;7.3804,1.4598,.3073;8.6093,2.0955,.2991;9.7455,1.3985,-.0808;9.6643,.074,-.462;8.4382,-.5776,-.4689;8.3586,-1.8599,-.8886;7.4667,-2.6143,-.0807;8.7016,3.394,.6607;4.9872,-4.2387,-.08;4.5158,-4.9405,-1.1448;4.5457,-6.2734,-1.1966;5.0421,-7.0425,-.2073;5.0446,-8.4287,-.3232;5.5551,-9.2047,.6946;6.0709,-8.6189,1.843;6.0781,-7.2469,1.9785;5.5642,-6.4521,.9548;5.5582,-4.9797,1.0574;6.0002,-4.4054,2.0371;6.708,-9.6172,3.1123;
Chemical Details
Atom Count
Formula: | C12H23NO |
All Atoms: | 48 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6601 |
Area: | 646.545 |
Solvation: | -4.50354 |
Coulombic: | -34.8012 |
Bond Count [?]
All: | 53 |
Single: | 39 |
Double: | 14 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 455.864 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 6.73 |
LogP (Chemaxon): | 6.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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