Chemical ID: 5269800

COc1cccc(c1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CC5CCCO5)Br
Chemical ID:
5269800
Name [?]:
None
SMILES [?]:
COc1cccc(c1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CC5CCCO5)Br
InChi [?]:
InChI=1/C23H20BrNO5/c1-28-15-5-2-4-13(10-15)20-19-21(26)17-11-14(24)7-8-18(17)30-22(19)23(27)25(20)12-16-6-3-9-29-16/h2,4-5,7-8,10-11,16,20H,3,6,9,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,27,6,4,26,16,17,28,8,14,24,7,15,3,25,13,18,10,9,11,20,21,30,23,12,22,2,29,19/rA:30cCOCCCCCCCCCOCCCCCCOCCONCCCCCOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s20;d21;s9s21;s23;s24;s25;s26;s27;s25s28;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H20BrNO5
All Atoms:30
Heavy Atoms:30
Chiral Atoms:2
ZAP Information [?]
Total:9.99139
Area:616.979
Solvation:-5.43308
Coulombic:-50.0012
Bond Count [?]
All:34
Single:25
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:470.313
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.49
LogP (Chemaxon):3.43

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