ChemDB: Chemical Search
Download
Chemical ID: 4800514
Chemical ID:
4800514
Name [?]:
None
SMILES [?]:
CCCN1c2ccccc2C3(C1=O)c4c(=O)c5cc(ccc5oc4C(=O)N3Cc6ccc(cc6)F)F
InChi [?]:
InChI=1/C28H20F2N2O4/c1-2-13-31-21-6-4-3-5-20(21)28(27(31)35)23-24(33)19-14-18(30)11-12-22(19)36-25(23)26(34)32(28)15-16-7-9-17(29)10-8-16/h3-12,14H,2,13,15H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,8,7,9,6,30,34,31,33,20,21,3,18,28,29,32,19,17,10,5,22,14,15,24,25,12,11,35,36,4,27,16,26,13,23/E:(7,8)(9,10)/rA:36cCCCNCCCCCCCCOCCOCCCCCCOCCONCCCCCCCFF/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;s4s11;d12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d14s23;s24;d25;s11s25;s27;s28;s29;d30;s31;d32;d29s33;s32;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H20F2N2O4 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.216 |
Area: | 636.298 |
Solvation: | -5.69151 |
Coulombic: | -59.3214 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 486.466 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.33 |
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 |
---|