ChemDB: Chemical Search
Download
Chemical ID: 7080159
Chemical ID:
7080159
Name [?]:
None
SMILES [?]:
CCOc1cc(ccc1OCC=C)C2c3c(=O)c4cc(ccc4oc3C(=O)N2CCCN(C)C)Cl
InChi [?]:
InChI=1/C27H29ClN2O5/c1-5-14-34-21-10-8-17(15-22(21)33-6-2)24-23-25(31)19-16-18(28)9-11-20(19)35-26(23)27(32)30(24)13-7-12-29(3)4/h5,8-11,15-16,24H,1,6-7,12-14H2,2-4H3
InChi Info:
AuxInfo=1/0/N:13,1,33,34,12,2,30,7,21,8,22,31,29,11,5,19,6,20,18,23,9,4,15,14,16,25,26,35,32,28,17,27,3,10,24/E:(3,4)/rA:35cCCOCCCCCCOCCCCCCOCCCCCCOCCONCCCNCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s6;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;d15s24;s25;d26;s14s26;s28;s29;s30;s31;s32;s32;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29ClN2O5 |
All Atoms: | 64 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0006 |
Area: | 764.183 |
Solvation: | -7.10402 |
Coulombic: | -55.1439 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 496.982 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.85 |
LogP (Chemaxon): | 3.78 |
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 |
---|