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Chemical ID: 4914159
Chemical ID:
4914159
Name [?]:
5,8-dihydroxy-2-(1-hydroxybut-3-enyl)naphthalene-1,4-dione
SMILES [?]:
C=CCC(C1=CC(=O)c2c(ccc(c2C1=O)O)O)O
InChi [?]:
InChI=1/C14H12O5/c1-2-3-8(15)7-6-11(18)12-9(16)4-5-10(17)13(12)14(7)19/h2,4-6,8,15-17H,1,3H2
InChi Info:
AuxInfo=1/0/N:1,2,3,11,12,6,5,4,10,13,7,9,14,15,19,18,17,8,16/rA:19cCCCCCCCOCCCCCCCOOOO/rB:d1;s2;s3;s4;d5;s6;d7;s7;s9;d10;s11;d12;d9s13;s5s14;d15;s13;s10;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H12O5 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 5.02431 |
Area: | 429.088 |
Solvation: | -5.7029 |
Coulombic: | -63.5849 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 260.242 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 0.4 |
LogP (Chemaxon): | 2.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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