ChemDB: Chemical Search
Download
Chemical ID: 4569836
Chemical ID:
4569836
Name [?]:
None
SMILES [?]:
COc1ccc(cc1OC)CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(c2=N)Cc5cccnc5
InChi [?]:
InChI=1/C28H26N6O4/c1-37-22-9-8-18(14-23(22)38-2)10-12-31-27(35)20-15-21-26(32-24-7-3-4-13-33(24)28(21)36)34(25(20)29)17-19-6-5-11-30-16-19/h3-9,11,13-16,29H,10,12,17H2,1-2H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,10,23,24,35,34,22,5,4,11,36,12,25,7,17,38,32,6,33,16,18,3,8,21,30,19,14,27,31,37,13,20,26,29,15,28,2,9/rA:38nCOCCCCCCOCCCNCOCCCCNCCCCCNCONCNCCCCCNC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;d14;s14;d16;s17;d18;s19;d20;s21;d22;s23;d24;s21s25;s18s26;d27;s19;s16s29;w30;s29;s32;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N6O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3838 |
Area: | 752.354 |
Solvation: | -7.42506 |
Coulombic: | -80.5509 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 510.544 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.77 |
LogP (Chemaxon): | 3.1 |
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 |
---|