ChemDB: Chemical Search
Download
Chemical ID: 7080130
Chemical ID:
7080130
Name [?]:
None
SMILES [?]:
CC(C)(C)c1ccc(cc1)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCN(C)C)Cl
InChi [?]:
InChI=1/C26H29ClN2O3/c1-26(2,3)17-9-7-16(8-10-17)22-21-23(30)19-15-18(27)11-12-20(19)32-24(21)25(31)29(22)14-6-13-28(4)5/h7-12,15,22H,6,13-14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,30,31,27,7,9,6,10,18,19,28,26,16,8,5,17,15,20,12,11,13,22,23,2,32,29,25,14,24,21/E:(1,2,3)(4,5)(7,8)(9,10)/rA:32cCCCCCCCCCCCCCOCCCCCCOCCONCCCNCCCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s20;d12s21;s22;d23;s11s23;s25;s26;s27;s28;s29;s29;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29ClN2O3 |
All Atoms: | 61 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.8607 |
Area: | 695.976 |
Solvation: | -3.5387 |
Coulombic: | -41.5392 |
Bond Count [?]
All: | 35 |
Single: | 26 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 452.973 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.07 |
LogP (Chemaxon): | 4.83 |
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 |
---|