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Chemical ID: 4996292
Chemical ID:
4996292
Name [?]:
5-hydroxytetralin-1,4-dione
SMILES [?]:
c1cc2c(c(c1)O)C(=O)CCC2=O
InChi [?]:
InChI=1/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,12H,4-5H2
InChi Info:
AuxInfo=1/0/N:1,2,6,11,10,3,12,5,8,4,13,7,9/rA:13nCCCCCCOCOCCCO/rB:s1;d2;s3;d4;d1s5;s5;s4;d8;s8;s10;s3s11;d12;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H8O3 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.23956 |
Area: | 319.495 |
Solvation: | -3.74781 |
Coulombic: | -29.2878 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 176.169 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 0.75 |
LogP (Chemaxon): | 0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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