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Chemical ID: 6681515
Chemical ID:
6681515
Name [?]:
6-[(5-bromo-6-chloro-1H-indol-3-yl)oxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
SMILES [?]:
c1c2c(cc(c1Br)Cl)[nH]cc2OC3C(C(C(C(O3)C(=O)O)O)O)O
InChi [?]:
InChI=1/C14H13BrClNO7/c15-5-1-4-7(2-6(5)16)17-3-8(4)23-14-11(20)9(18)10(19)12(24-14)13(21)22/h1-3,9-12,14,17-20H,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,4,10,2,6,5,3,11,15,16,14,17,19,13,7,8,9,23,22,24,20,21,12,18/E:(21,22)/rA:24cCCCCCCBrClNCCOCCCCCOCOOOOO/rB:s1;d2;s3;d4;d1s5;s6;s5;s3;s9;s2d10;s11;s12;s13;s14;s15;s16;s13s17;s17;d19;s19;s16;s15;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13BrClNO7 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 6.13538 |
Area: | 525.353 |
Solvation: | -6.99845 |
Coulombic: | -105.023 |
Bond Count [?]
All: | 26 |
Single: | 21 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 422.612 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 2.15 |
LogP (Chemaxon): | 2.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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