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Chemical ID: 6045835
Chemical ID:
6045835
Name [?]:
N-[2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]acetamide
SMILES [?]:
CC(=O)NC1C(C(C(OC1Oc2c[nH]c3c2c(c(cc3)Br)Cl)CO)O)O
InChi [?]:
InChI=1/C16H18BrClN2O6/c1-6(22)20-13-15(24)14(23)10(5-21)26-16(13)25-9-4-19-8-3-2-7(17)12(18)11(8)9/h2-4,10,13-16,19,21,23-24H,5H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,19,20,13,23,2,18,15,12,8,16,17,5,7,6,10,21,22,14,4,24,3,25,26,11,9/rA:26cCCONCCCCOCOCCNCCCCCCBrClCOOO/rB:s1;d2;s2;s4;s5;s6;s7;s8;s5s9;s10;s11;d12;s13;s14;s12s15;d16;s17;d18;d15s19;s18;s17;s8;s23;s7;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18BrClN2O6 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 3.96937 |
Area: | 535.205 |
Solvation: | -9.41076 |
Coulombic: | -95.2389 |
Bond Count [?]
All: | 28 |
Single: | 23 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 449.681 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 1.99 |
LogP (Chemaxon): | 1.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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