ChemDB: Chemical Search
Download
Chemical ID: 4899654
Chemical ID:
4899654
Name [?]:
None
SMILES [?]:
Cc1cccn2c1nc3c(c2=O)cc(c(=N)n3CCO)C(=O)N4CC(CC(C4)C)C
InChi [?]:
InChI=1/C22H27N5O3/c1-13-9-14(2)12-25(11-13)21(29)16-10-17-20(26(7-8-28)18(16)23)24-19-15(3)5-4-6-27(19)22(17)30/h4-6,10,13-14,23,28H,7-9,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:29,30,1,4,3,5,18,19,26,13,28,24,27,25,2,14,10,15,7,9,21,11,16,8,23,17,6,20,22,12/E:(1,2)(11,12)(13,14)/rA:30cCCCCCNCNCCCOCCCNNCCOCONCCCCCCC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;d9;s6s10;d11;s10;d13;s14;w15;s9s15;s17;s18;s19;s14;d21;s21;s23;s24;s25;s26;s23s27;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N5O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.625 |
Area: | 610.929 |
Solvation: | -3.64819 |
Coulombic: | -74.6731 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 409.482 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 0.92 |
LogP (Chemaxon): | 2.91 |
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 |
---|