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Chemical ID: 4956653
Chemical ID:
4956653
Name [?]:
3-(3-chloro-4-hydroxy-5-methoxy-phenyl)prop-2-enoic acid
SMILES [?]:
COc1cc(cc(c1O)Cl)C=CC(=O)O
InChi [?]:
InChI=1/C10H9ClO4/c1-15-8-5-6(2-3-9(12)13)4-7(11)10(8)14/h2-5,14H,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,11,12,6,4,5,7,3,13,8,10,14,15,9,2/E:(12,13)/rA:15nCOCCCCCCOClCCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;s5;w11;s12;d13;s13;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9ClO4 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.21156 |
Area: | 382.403 |
Solvation: | -4.3485 |
Coulombic: | -50.4192 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 228.629 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.04 |
LogP (Chemaxon): | 2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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