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Chemical ID: 7092544
Chemical ID:
7092544
Name [?]:
3-oxo-2-(4-pyridylmethyl)isoindoline-4-carboxylic acid
SMILES [?]:
c1cc2c(c(c1)C(=O)O)C(=O)N(C2)Cc3ccncc3
InChi [?]:
InChI=1/C15H12N2O3/c18-14-13-11(2-1-3-12(13)15(19)20)9-17(14)8-10-4-6-16-7-5-10/h1-7H,8-9H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,20,17,19,14,13,15,3,5,4,10,7,18,12,11,8,9/E:(4,5)(6,7)(19,20)/rA:20nCCCCCCCOOCONCCCCCNCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4;d10;s10;s3s12;s12;s14;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N2O3 |
All Atoms: | 32 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.96289 |
Area: | 438.646 |
Solvation: | -4.00326 |
Coulombic: | -47.893 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 268.267 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.33 |
LogP (Chemaxon): | -0.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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