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Chemical ID: 7964177
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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