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Chemical ID: 4877201
Chemical ID:
4877201
Name [?]:
3-[5-(2,4-dichlorophenyl)-2-furyl]prop-2-enoic acid
SMILES [?]:
c1cc(c(cc1Cl)Cl)c2ccc(o2)C=CC(=O)O
InChi [?]:
InChI=1/C13H8Cl2O3/c14-8-1-4-10(11(15)7-8)12-5-2-9(18-12)3-6-13(16)17/h1-7H,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,11,14,2,10,15,5,6,12,3,4,9,16,7,8,17,18,13/E:(16,17)/rA:18nCCCCCCClClCCCCOCCCOO/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;d9;s10;d11;s9s12;s12;w14;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H8Cl2O3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.10928 |
Area: | 445.607 |
Solvation: | -3.03089 |
Coulombic: | -34.6181 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 283.106 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.81 |
LogP (Chemaxon): | 3.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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