ChemDB: Chemical Search
Download
Chemical ID: 4477953
Chemical ID:
4477953
Name [?]:
2-[3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propyl]isoindoline-1,3-dione
SMILES [?]:
c1ccc2c(c1)C(=O)N(C2=O)CCCc3nc(no3)c4cccc(c4)[N+](=O)[O-]
InChi [?]:
InChI=1/C19H14N4O5/c24-18-14-7-1-2-8-15(14)19(25)22(18)10-4-9-16-20-17(21-28-16)12-5-3-6-13(11-12)23(26)27/h1-3,5-8,11H,4,9-10H2
InChi Info:
AuxInfo=1/0/N:1,2,22,13,21,23,6,3,14,12,25,20,24,5,4,15,17,7,10,16,18,9,26,8,11,27,28,19/E:(1,2)(7,8)(14,15)(18,19)(24,25)(26,27)/CRV:23.5/rA:28nCCCCCCCONCOCCCCNCNOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;d10;s9;s12;s13;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s24;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14N4O5 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.46101 |
Area: | 607.078 |
Solvation: | -8.71594 |
Coulombic: | -49.586 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 378.338 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.27 |
LogP (Chemaxon): | 2.79 |
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 |
---|