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Chemical ID: 6692408
Chemical ID:
6692408
Name [?]:
2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-methyl-tetrahydropyran-3,4,5-triol
SMILES [?]:
CC1C(C(C(C(O1)Oc2c[nH]c3c2c(c(cc3)Br)Cl)O)O)O
InChi [?]:
InChI=1/C14H15BrClNO5/c1-5-11(18)12(19)13(20)14(21-5)22-8-4-17-7-3-2-6(15)10(16)9(7)8/h2-5,11-14,17-20H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,17,10,2,15,12,9,13,14,3,4,5,6,18,19,11,22,21,20,7,8/rA:22cCCCCCCOOCCNCCCCCCBrClOOO/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;d9;s10;s11;s9s12;d13;s14;d15;d12s16;s15;s14;s5;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H15BrClNO5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 5.41754 |
Area: | 491.033 |
Solvation: | -6.85829 |
Coulombic: | -77.35 |
Bond Count [?]
All: | 24 |
Single: | 20 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 392.629 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.7 |
LogP (Chemaxon): | 2.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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