ChemDB: Chemical Search
Download
Chemical ID: 4578740
Chemical ID:
4578740
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCN2Cc3c(ccc4c3oc(=O)cc4c5ccccc5)OC2
InChi [?]:
InChI=1/C25H21NO3/c27-24-15-21(19-9-5-2-6-10-19)20-11-12-23-22(25(20)29-24)16-26(17-28-23)14-13-18-7-3-1-4-8-18/h1-12,15H,13-14,16-17H2
InChi Info:
AuxInfo=1/0/N:1,25,2,6,24,26,3,5,23,27,14,13,7,8,20,10,29,4,22,15,21,11,12,18,16,9,19,28,17/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCCCCCCNCCCCCCCOCOCCCCCCCCOC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s15d20;s21;s22;d23;s24;d25;d22s26;s12;s9s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H21NO3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.2642 |
Area: | 602.688 |
Solvation: | -3.80301 |
Coulombic: | -34.5565 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.439 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.09 |
LogP (Chemaxon): | 5.65 |
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 |
---|