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Chemical ID: 7100209
Chemical ID:
7100209
Name [?]:
2-(3-methoxypropyl)-3-oxo-isoindoline-4-carboxylic acid
SMILES [?]:
COCCCN1Cc2cccc(c2C1=O)C(=O)O
InChi [?]:
InChI=1/C13H15NO4/c1-18-7-3-6-14-8-9-4-2-5-10(13(16)17)11(9)12(14)15/h2,4-5H,3,6-8H2,1H3,(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,10,4,9,11,5,3,7,8,12,13,14,16,6,15,17,18,2/E:(16,17)/rA:18nCOCCCNCCCCCCCCOCOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d11;d8s12;s6s13;d14;s12;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15NO4 |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.04403 |
Area: | 434.302 |
Solvation: | -4.81352 |
Coulombic: | -50.7958 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 249.263 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.04 |
LogP (Chemaxon): | 0.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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