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Chemical ID: 4728939
Chemical ID:
4728939
Name [?]:
1-(2,5-dihydroxyphenyl)propan-1-one
SMILES [?]:
CCC(=O)c1cc(ccc1O)O
InChi [?]:
InChI=1/C9H10O3/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,10,12H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,9,6,7,5,3,10,12,4,11/rA:12nCCCOCCCCCCOO/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s10;s7;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H10O3 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.25016 |
Area: | 326.142 |
Solvation: | -3.90338 |
Coulombic: | -38.1432 |
Bond Count [?]
All: | 12 |
Single: | 8 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 166.174 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.31 |
LogP (Chemaxon): | 2.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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