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Chemical ID: 4122338
Chemical ID:
4122338
Name [?]:
2-methyl-3-oxo-isoindoline-4-carboxylic acid
SMILES [?]:
CN1Cc2cccc(c2C1=O)C(=O)O
InChi [?]:
InChI=1/C10H9NO3/c1-11-5-6-3-2-4-7(10(13)14)8(6)9(11)12/h2-4H,5H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,6,5,7,3,4,8,9,10,12,2,11,13,14/E:(13,14)/rA:14nCNCCCCCCCCOCOO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s2s9;d10;s8;d12;s12;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9NO3 |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.36339 |
Area: | 339.131 |
Solvation: | -3.11488 |
Coulombic: | -43.2829 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 191.183 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.87 |
LogP (Chemaxon): | 0.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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