ChemDB: Chemical Search
Download
Chemical ID: 4568266
Chemical ID:
4568266
Name [?]:
None
SMILES [?]:
c1ccc(cc1)CCC2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)C6CCCCC6
InChi [?]:
InChI=1/C28H31N3O2/c32-26-18-30(20-11-5-2-6-12-20)28(33)25-17-22-21-13-7-8-14-23(21)29-27(22)24(31(25)26)16-15-19-9-3-1-4-10-19/h1,3-4,7-10,13-14,20,24-25,29H,2,5-6,11-12,15-18H2
InChi Info:
AuxInfo=1/0/N:1,31,2,6,30,32,14,15,3,5,29,33,13,16,7,8,19,24,4,28,12,11,17,9,20,22,10,26,18,25,21,23,27/E:(3,4)(5,6)(9,10)(11,12)/rA:33cCCCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s21;d22;s22;s24;s20s25;d26;s25;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31N3O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.8723 |
Area: | 642.403 |
Solvation: | -3.18776 |
Coulombic: | -47.4588 |
Bond Count [?]
All: | 38 |
Single: | 29 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 441.565 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.53 |
LogP (Chemaxon): | 4.54 |
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 |
---|