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Chemical ID: 4177588
Chemical ID:
4177588
Name [?]:
2-(2-hydroxypropoxy)isoindoline-1,3-dione
SMILES [?]:
CC(CON1C(=O)c2ccccc2C1=O)O
InChi [?]:
InChI=1/C11H11NO4/c1-7(13)6-16-12-10(14)8-4-2-3-5-9(8)11(12)15/h2-5,7,13H,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,11,9,12,3,2,8,13,6,14,5,16,7,15,4/E:(2,3)(4,5)(8,9)(10,11)(14,15)/rA:16cCCCONCOCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;d8s12;s5s13;d14;s2;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H11NO4 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.90751 |
Area: | 391.122 |
Solvation: | -4.87053 |
Coulombic: | -42.3932 |
Bond Count [?]
All: | 17 |
Single: | 12 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 221.209 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.79 |
LogP (Chemaxon): | 0.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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