ChemDB: Chemical Search
Download
Chemical ID: 4576521
Chemical ID:
4576521
Name [?]:
None
SMILES [?]:
COc1ccccc1C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)CCc6cccc(c6)F
InChi [?]:
InChI=1/C29H26FN3O3/c1-36-25-12-5-3-10-21(25)28-27-22(20-9-2-4-11-23(20)31-27)16-24-29(35)32(17-26(34)33(24)28)14-13-18-7-6-8-19(30)15-18/h2-12,15,24,28,31H,13-14,16-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,6,15,5,32,31,33,13,7,16,4,29,28,35,19,24,30,34,12,8,11,17,20,3,22,10,9,26,36,18,25,21,23,27,2/rA:36cCOCCCCCCCCCCCCCCCNCCNCOCNCOCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s21;d22;s22;s24;s20s25;d26;s25;s28;s29;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26FN3O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.3578 |
Area: | 674.125 |
Solvation: | -5.49537 |
Coulombic: | -57.2862 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 483.534 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.89 |
LogP (Chemaxon): | 4.22 |
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 |
---|