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Chemical ID: 4259795
Chemical ID:
4259795
Name [?]:
None
SMILES [?]:
Cc1cc(=O)c2c(o1)cc3c(c2OC)cco3
InChi [?]:
InChI=1/C13H10O4/c1-7-5-9(14)12-11(17-7)6-10-8(3-4-16-10)13(12)15-2/h3-6H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,15,16,3,9,2,11,4,10,7,6,12,5,13,17,8/rA:17nCCCCOCCOCCCCOCCCO/rB:s1;d2;s3;d4;s4;s6;s2s7;d7;s9;d10;d6s11;s12;s13;s11;d15;s10s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10O4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.3715 |
Area: | 380.617 |
Solvation: | -4.14393 |
Coulombic: | -27.7386 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 230.216 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 1.87 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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