Chemical ID: 7100209

COCCCN1Cc2cccc(c2C1=O)C(=O)O
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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Descriptor Annotations

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