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Chemical ID: 7964116
Chemical ID:
7964116
Name [?]:
3-[(4-fluorophenyl)methyl]benzooxazol-2-one
SMILES [?]:
c1ccc2c(c1)n(c(=O)o2)Cc3ccc(cc3)F
InChi [?]:
InChI=1/C14H10FNO2/c15-11-7-5-10(6-8-11)9-16-12-3-1-2-4-13(12)18-14(16)17/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,13,17,14,16,11,12,15,5,4,8,18,7,9,10/E:(5,6)(7,8)/rA:18nCCCCCCNCOOCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s4s8;s7;s11;s12;d13;s14;d15;d12s16;s15;/rC:-.0167,1.3771,.0096;1.1702,2.0892,.0021;2.3813,1.4255,-.013;2.4102,.0397,-.0208;1.2138,-.677,-.0132;.0021,-.0041,.002;1.5586,-2.0283,-.0238;2.9042,-2.1029,-.037;3.5503,-3.1329,-.0488;3.4206,-.8639,-.0353;.6281,-3.1599,-.0203;.2947,-3.5404,-1.4398;-.7797,-2.9501,-2.0789;-1.0861,-3.298,-3.3808;-.3168,-4.2382,-4.045;.759,-4.8287,-3.4039;1.0668,-4.4754,-2.1037;-.6157,-4.5793,-5.3176;
Chemical Details
Atom Count
Formula: | C14H18BrNO2 |
All Atoms: | 28 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.20188 |
Area: | 397.92 |
Solvation: | -2.74612 |
Coulombic: | -34.2211 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 243.233 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.0 |
LogP (Chemaxon): | 4.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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