Chemical ID: 4914159

C=CCC(C1=CC(=O)c2c(ccc(c2C1=O)O)O)O
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

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Descriptor Annotations

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