Chemical ID: 7964177

COc1ccc2c(c1)oc(=O)n2Cc3ccc(cc3)F
Chemical ID:
7964177
Name [?]:
3-[(4-fluorophenyl)methyl]-6-methoxy-benzooxazol-2-one
SMILES [?]:
COc1ccc2c(c1)oc(=O)n2Cc3ccc(cc3)F
InChi [?]:
InChI=1/C15H12FNO3/c1-19-12-6-7-13-14(8-12)20-15(18)17(13)9-10-2-4-11(16)5-3-10/h2-8H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,19,16,18,4,5,8,13,14,17,3,6,7,10,20,12,11,2,9/E:(2,3)(4,5)/rA:20nCOCCCCCCOCONCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s6s10;s12;s13;s14;d15;s16;d17;d14s18;s17;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;-1.2941,-.4147,.0122;-2.3175,.5237,.0213;-3.6356,.1118,.0316;-3.9365,-1.2411,.0329;-2.9112,-2.1863,.0238;-1.5898,-1.7683,.0077;-3.4922,-3.4111,.0271;-4.8267,-3.267,.0378;-5.6313,-4.1787,.0431;-5.1367,-1.9554,.0416;-6.4855,-1.3836,.0533;-6.9365,-1.1895,1.4781;-7.6055,-2.2053,2.1352;-8.0192,-2.0286,3.4419;-7.7633,-.8338,4.093;-7.0932,.1829,3.4338;-6.6758,.002,2.1288;-8.1676,-.6598,5.3703;

Chemical Details

Atom Count
Formula:C5H4BrIN2
All Atoms:32
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:6.79373
Area:438.001
Solvation:-4.1563
Coulombic:-39.9522
Bond Count [?]
All:34
Single:27
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:273.259
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:2.92
LogP (Chemaxon):4.14

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Descriptor Annotations

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