Chemical ID: 6692408

CC1C(C(C(C(O1)Oc2c[nH]c3c2c(c(cc3)Br)Cl)O)O)O
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

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