Chemical ID: 6424065

COc1cnc2c3c1c(c(c(c3-c4ccccc4C2=O)OC)OC)OC
Chemical ID:
6424065
Name [?]:
None
SMILES [?]:
COc1cnc2c3c1c(c(c(c3-c4ccccc4C2=O)OC)OC)OC
InChi [?]:
InChI=1/C20H17NO5/c1-23-12-9-21-16-15-13(10-7-5-6-8-11(10)17(16)22)18(24-2)20(26-4)19(25-3)14(12)15/h5-9H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,22,26,24,15,16,14,17,4,13,18,3,12,8,7,6,19,11,9,10,5,20,2,21,25,23/rA:26nCOCCNCCCCCCCCCCCCCCOOCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s7d11;s12;s13;d14;s15;d16;d13s17;s6s18;d19;s11;s21;s10;s23;s9;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17NO5
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:6.37124
Area:497.727
Solvation:-6.07192
Coulombic:-43.8891
Bond Count [?]
All:29
Single:20
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:351.353
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:2.85
LogP (Chemaxon):1.98

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