Chemical ID: 6693475

c1ccc2c(c1)c(c[nH]2)OC3C(C(C(C(O3)C(=O)O)O)O)O
Chemical ID:
6693475
Name [?]:
3,4,5-trihydroxy-6-(1H-indol-3-yloxy)tetrahydropyran-2-carboxylic acid
SMILES [?]:
c1ccc2c(c1)c(c[nH]2)OC3C(C(C(C(O3)C(=O)O)O)O)O
InChi [?]:
InChI=1/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,8,5,4,7,13,14,12,15,17,11,9,21,20,22,18,19,10,16/E:(19,20)/rA:22cCCCCCCCCNOCCCCCOCOOOOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s7;s10;s11;s12;s13;s14;s11s15;s15;d17;s17;s14;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H15NO7
All Atoms:22
Heavy Atoms:22
Chiral Atoms:5
ZAP Information [?]
Total:4.47489
Area:465.274
Solvation:-7.15697
Coulombic:-105.375
Bond Count [?]
All:24
Single:19
Double:5
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:309.271
H-Bond Donors:4
H-Bond Acceptors:7
XLogP:0.73
LogP (Chemaxon):0.81

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue