ChemDB: Chemical Search
Download
Chemical ID: 3873688
Chemical ID:
3873688
Name [?]:
2-methoxy-5-[5-methyl-7-(tetrahydrofuran-2-ylmethylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]-phenol
SMILES [?]:
Cc1cccc2n1c(c(n2)c3ccc(c(c3)O)OC)NCC4CCCO4
InChi [?]:
InChI=1/C20H23N3O3/c1-13-5-3-7-18-22-19(14-8-9-17(25-2)16(24)11-14)20(23(13)18)21-12-15-6-4-10-26-15/h3,5,7-9,11,15,21,24H,4,6,10,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,19,4,24,3,23,5,12,13,25,16,21,2,11,22,15,14,6,9,8,20,10,7,17,18,26/rA:26cCCCCCCNCCNCCCCCCOOCNCCCCCO/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s15;s14;s18;s8;s20;s21;s22;s23;s24;s22s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N3O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.46337 |
Area: | 545.687 |
Solvation: | -6.1788 |
Coulombic: | -53.5387 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.415 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 3.18 |
LogP (Chemaxon): | 2.65 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|