ChemDB: Chemical Search
Download
Chemical ID: 4814298
Chemical ID:
4814298
Name [?]:
2-[3-(6-amino-5,7,7-tricyano-1,3,8,8a-tetrahydroisochromen-8-yl)phenoxy]acetamide
SMILES [?]:
c1cc(cc(c1)OCC(=O)N)C2C3COCC=C3C(=C(C2(C#N)C#N)N)C#N
InChi [?]:
InChI=1/C20H17N5O3/c21-7-15-14-4-5-27-8-16(14)18(20(10-22,11-23)19(15)25)12-2-1-3-13(6-12)28-9-17(24)26/h1-4,6,16,18H,5,8-9,25H2,(H2,24,26)
InChi Info:
AuxInfo=1/1/N:1,2,6,17,16,4,27,14,8,22,24,3,5,18,19,13,9,12,20,21,28,23,25,11,26,10,15,7/E:(10,11)(22,23)/rA:28cCCCCCCOCCONCCCOCCCCCCCNCNNCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s3;s12;s13;s14;s15;s16;s13d17;s18;d19;s12s20;s21;t22;s21;t24;s20;s19;t27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N5O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.31122 |
Area: | 567.879 |
Solvation: | -6.88575 |
Coulombic: | -65.2337 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.381 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 0.25 |
LogP (Chemaxon): | -0.92 |
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 |
---|