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Chemical ID: 6824889
Chemical ID:
6824889
Name [?]:
2-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propyl]isoindoline-1,3-dione
SMILES [?]:
c1ccc2c(c1)C(=O)N(C2=O)CCCc3nc(no3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C19H14ClN3O3/c20-13-9-7-12(8-10-13)17-21-16(26-22-17)6-3-11-23-18(24)14-4-1-2-5-15(14)19(23)25/h1-2,4-5,7-10H,3,6,11H2
InChi Info:
AuxInfo=1/0/N:1,2,13,6,3,14,21,25,22,24,12,20,23,5,4,15,17,7,10,26,16,18,9,8,11,19/E:(1,2)(4,5)(7,8)(9,10)(14,15)(18,19)(24,25)/rA:26nCCCCCCCONCOCCCCNCNOCCCCCCCl/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;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14ClN3O3 |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8227 |
Area: | 592.333 |
Solvation: | -2.98562 |
Coulombic: | -39.8974 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 367.786 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.12 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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