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Chemical ID: 5708435
Chemical ID:
5708435
Name [?]:
2-[4-[3-(3-bromophenyl)-3-oxo-prop-1-enyl]phenoxy]acetic acid
SMILES [?]:
c1cc(cc(c1)Br)C(=O)C=Cc2ccc(cc2)OCC(=O)O
InChi [?]:
InChI=1/C17H13BrO4/c18-14-3-1-2-13(10-14)16(19)9-6-12-4-7-15(8-5-12)22-11-17(20)21/h1-10H,11H2,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,17,11,14,16,10,4,19,12,3,5,15,8,20,7,9,21,22,18/E:(4,5)(7,8)(20,21)/rA:22nCCCCCCBrCOCCCCCCCCOCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s15;s18;s19;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13BrO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.19318 |
Area: | 518.245 |
Solvation: | -4.76295 |
Coulombic: | -43.968 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 361.187 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.94 |
LogP (Chemaxon): | 4.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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