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Chemical ID: 7964136
Chemical ID:
7964136
Name [?]:
3-benzyl-5-chloro-6-methyl-benzooxazol-2-one
SMILES [?]:
Cc1cc2c(cc1Cl)n(c(=O)o2)Cc3ccccc3
InChi [?]:
InChI=1/C15H12ClNO2/c1-10-7-14-13(8-12(10)16)17(15(18)19-14)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,17,16,18,15,19,3,6,13,2,14,7,5,4,10,8,9,11,12/E:(3,4)(5,6)/rA:19nCCCCCCCClNCOOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s4s10;s9;s13;s14;d15;s16;d17;d14s18;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6851,-1.2;.0244,-2.0707,-1.2096;.0397,-2.7711,-.0033;.0356,-2.0824,1.199;.0229,-.6997,1.1992;.0183,.1661,2.7039;.0565,-4.1269,-.33;.0514,-4.2197,-1.6745;.0629,-5.2585,-2.3066;.0322,-2.9882,-2.2078;.0766,-5.2456,.6156;-1.3371,-5.6487,.947;-1.9935,-5.0567,2.0099;-3.2903,-5.4264,2.314;-3.931,-6.3877,1.5548;-3.275,-6.979,.4914;-1.9796,-6.6062,.1847;
Chemical Details
Atom Count
Formula: | C8H8BrNO2 |
All Atoms: | 31 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.19698 |
Area: | 442.866 |
Solvation: | -1.87468 |
Coulombic: | -30.8297 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 273.714 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.69 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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