ChemDB: Chemical Search
Download
Chemical ID: 4652174
Chemical ID:
4652174
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2=NN3C(C2)c4ccccc4OC3c5ccc(cc5)C(C)C
InChi [?]:
InChI=1/C27H28N2O2/c1-4-30-22-15-13-20(14-16-22)24-17-25-23-7-5-6-8-26(23)31-27(29(25)28-24)21-11-9-19(10-12-21)18(2)3/h5-16,18,25,27H,4,17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,30,31,2,17,18,16,19,25,27,24,28,6,8,5,9,14,29,26,7,23,4,15,10,13,20,22,11,12,3,21/E:(2,3)(9,10)(11,12)(13,14)(15,16)/rA:31cCCOCCCCCCCNNCCCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10s13;s13;s15;d16;s17;d18;d15s19;s20;s12s21;s22;s23;d24;s25;d26;d23s27;s26;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28N2O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 11.9198 |
Area: | 652.473 |
Solvation: | -4.392 |
Coulombic: | -24.4434 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.523 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 7.15 |
LogP (Chemaxon): | 6.35 |
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 |
---|