Chemical ID: 7964984

COc1ccc(c(c1)OCC(=O)c2cccc(c2)Br)c3ccnn3c4ccccc4
Chemical ID:
7964984
Name [?]:
1-(3-bromophenyl)-2-[5-methoxy-2-(2-phenylpyrazol-3-yl)-phenoxy]-ethanone
SMILES [?]:
COc1ccc(c(c1)OCC(=O)c2cccc(c2)Br)c3ccnn3c4ccccc4
InChi [?]:
InChI=1/C24H19BrN2O3/c1-29-20-10-11-21(22-12-13-26-27(22)19-8-3-2-4-9-19)24(15-20)30-16-23(28)17-6-5-7-18(25)14-17/h2-15H,16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,28,27,29,15,14,16,26,30,4,5,21,22,18,8,10,13,17,25,3,6,20,11,7,19,23,24,12,2,9/E:(3,4)(8,9)/rA:30nCOCCCCCCOCCOCCCCCCBrCCCNNCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s6;d20;s21;d22;s20s23;s24;s25;d26;s27;d28;d25s29;/rC:-.0528,1.2431,-.0745;-.1917,-.1722,.0658;.5132,-.5283,1.1714;1.1787,.442,1.9103;1.8958,.088,3.0331;1.9543,-1.2484,3.43;1.2831,-2.2253,2.6844;.5612,-1.8584,1.5618;1.3356,-3.5282,3.0648;.5629,-4.2668,2.1164;.5807,-5.7284,2.4833;1.1944,-6.1007,3.4605;-.1469,-6.7038,1.6556;-.8512,-6.2788,.5243;-1.5302,-7.1983,-.2467;-1.5167,-8.5392,.0962;-.822,-8.9682,1.2145;-.1328,-8.0606,1.9928;-.8119,-10.8029,1.6724;2.7228,-1.6318,4.6333;3.6398,-2.6418,4.7217;4.1282,-2.6631,6.0286;3.5402,-1.7126,6.7107;2.6528,-1.0389,5.8618;1.8343,.0426,6.212;.5141,.0834,5.7835;-.2903,1.1511,6.1305;.2178,2.1791,6.9034;1.5321,2.1414,7.3317;2.3399,1.0734,6.9932;

Chemical Details

Atom Count
Formula:C12H23NO
All Atoms:49
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:9.89461
Area:634.848
Solvation:-5.97659
Coulombic:-28.6571
Bond Count [?]
All:52
Single:40
Double:12
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:463.323
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:6.07
LogP (Chemaxon):4.8

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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