ChemDB: Chemical Search
Download
Chemical ID: 5838506
Chemical ID:
5838506
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C(c2ccccc2)C(=O)Nc3ccc(cc3)c4[nH]c5cc6ccccc6cc5n4
InChi [?]:
InChI=1/C31H23N3O/c35-31(29(21-9-3-1-4-10-21)22-11-5-2-6-12-22)32-26-17-15-23(16-18-26)30-33-27-19-24-13-7-8-14-25(24)20-28(27)34-30/h1-20,29H,(H,32,35)(H,33,34)
InChi Info:
AuxInfo=1/1/N:1,11,2,6,10,12,29,30,3,5,9,13,28,31,19,21,18,22,26,33,4,8,20,27,32,17,25,34,7,23,14,16,24,35,15/E:(1,2)(3,4,5,6)(7,8)(9,10,11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(24,25)(27,28)(33,34)/rA:35nCCCCCCCCCCCCCCONCCCCCCCNCCCCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s7;d14;s14;s16;s17;d18;s19;d20;d17s21;s20;s23;s24;s25;d26;s27;d28;s29;d30;s27s31;d32;d25s33;d23s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H23N3O |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9979 |
Area: | 697.067 |
Solvation: | -3.42872 |
Coulombic: | -42.6174 |
Bond Count [?]
All: | 40 |
Single: | 24 |
Double: | 16 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 453.534 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.99 |
LogP (Chemaxon): | 7.79 |
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 |
---|