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Chemical ID: 4559029
Chemical ID:
4559029
Name [?]:
5-hydroxy-2-methyl-naphthalene-1,4-dione
SMILES [?]:
CC1=CC(=O)c2c(cccc2O)C1=O
InChi [?]:
InChI=1/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,8,10,3,2,7,11,4,6,13,12,5,14/rA:14nCCCCOCCCCCCOCO/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s11;s2s7;d13;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H8O3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.82962 |
Area: | 336.188 |
Solvation: | -3.57509 |
Coulombic: | -31.3717 |
Bond Count [?]
All: | 15 |
Single: | 9 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 188.179 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.18 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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