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Chemical ID: 4313025
Chemical ID:
4313025
Name [?]:
4-(3,4,5-trihydroxytetrahydropyran-2-yl)aminobenzoic acid
SMILES [?]:
c1cc(ccc1C(=O)O)NC2C(C(C(CO2)O)O)O
InChi [?]:
InChI=1/C12H15NO6/c14-8-5-19-11(10(16)9(8)15)13-7-3-1-6(2-4-7)12(17)18/h1-4,8-11,13-16H,5H2,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,15,6,3,14,13,12,11,7,10,17,18,19,8,9,16/E:(1,2)(3,4)(17,18)/rA:19cCCCCCCCOONCCCCCOOOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s3;s10;s11;s12;s13;s14;s11s15;s14;s13;s12;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO6 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 5.21347 |
Area: | 445.438 |
Solvation: | -5.92247 |
Coulombic: | -98.6296 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 269.251 |
H-Bond Donors: | 5 |
H-Bond Acceptors: | 7 |
XLogP: | -0.1 |
LogP (Chemaxon): | 0.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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