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Chemical ID: 7976196
Chemical ID:
7976196
Name [?]:
3-bromo-5-chloro-2-[(4-chlorophenyl)methoxy]benzoic acid
SMILES [?]:
c1cc(ccc1COc2c(cc(cc2Br)Cl)C(=O)O)Cl
InChi [?]:
InChI=1/C14H9BrCl2O3/c15-12-6-10(17)5-11(14(18)19)13(12)20-7-8-1-3-9(16)4-2-8/h1-6H,7H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,13,7,6,3,12,10,14,9,17,15,20,16,18,19,8/E:(1,2)(3,4)(18,19)/rA:20nCCCCCCCOCCCCCCBrClCOOCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s12;s10;d17;s17;s3;/rC:-.0167,1.3782,.0096;1.1706,2.0858,.0021;2.378,1.4104,-.013;2.3961,.027,-.0206;1.2082,-.6795,-.013;.0021,-.0041,.002;-1.2928,-.775,.0107;-1.689,-1.0253,1.3607;-2.8542,-1.7183,1.3053;-4.0786,-1.036,1.282;-5.2722,-1.7606,1.2249;-5.239,-3.1389,1.192;-4.0262,-3.8097,1.2152;-2.8388,-3.1051,1.2658;-1.1911,-4.0324,1.297;-6.7225,-4.0377,1.1217;-4.107,.4373,1.3179;-3.0671,1.0639,1.3679;-5.286,1.0892,1.2953;3.8696,2.2984,-.0231;
Chemical Details
Atom Count
Formula: | C14H9BrCl2O3 |
All Atoms: | 29 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31692 |
Area: | 496.314 |
Solvation: | -3.09093 |
Coulombic: | -36.6024 |
Bond Count [?]
All: | 30 |
Single: | 23 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.029 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.3 |
LogP (Chemaxon): | 4.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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