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Chemical ID: 7117394
Chemical ID:
7117394
Name [?]:
3-[4-(4-chlorophenoxy)phenyl]prop-2-enoic acid
SMILES [?]:
c1cc(ccc1C=CC(=O)O)Oc2ccc(cc2)Cl
InChi [?]:
InChI=1/C15H11ClO3/c16-12-4-8-14(9-5-12)19-13-6-1-11(2-7-13)3-10-15(17)18/h1-10H,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,7,15,17,2,4,14,18,8,6,16,3,13,9,19,10,11,12/E:(1,2)(4,5)(6,7)(8,9)(17,18)/rA:19nCCCCCCCCCOOOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s3;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11ClO3 |
All Atoms: | 30 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.1467 |
Area: | 473.37 |
Solvation: | -2.68754 |
Coulombic: | -36.8581 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 274.699 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.01 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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