Chemical ID: 3863110

CCOc1cc(ccc1O)c2c(n3cccc(c3n2)C)NCC4CCCO4
Chemical ID:
3863110
Name [?]:
2-ethoxy-4-[5-methyl-9-(tetrahydrofuran-2-ylmethylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]-phenol
SMILES [?]:
CCOc1cc(ccc1O)c2c(n3cccc(c3n2)C)NCC4CCCO4
InChi [?]:
InChI=1/C21H25N3O3/c1-3-26-18-12-15(8-9-17(18)25)19-21(22-13-16-7-5-11-27-16)24-10-4-6-14(2)20(24)23-19/h4,6,8-10,12,16,22,25H,3,5,7,11,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,2,15,25,16,24,7,8,14,26,5,22,17,6,23,9,4,11,18,12,21,19,13,10,3,27/rA:27cCCOCCCCCCOCCNCCCCCNCNCCCCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;d11;s12;s13;d14;s15;d16;s13s17;s11d18;s17;s12;s21;s22;s23;s24;s25;s23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H25N3O3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:8.85796
Area:588.358
Solvation:-5.85098
Coulombic:-54.593
Bond Count [?]
All:30
Single:23
Double:7
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:367.442
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.51
LogP (Chemaxon):3.44

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