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Chemical ID: 4256658
Chemical ID:
4256658
Name [?]:
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)butanoic acid
SMILES [?]:
C1C=CCC2C1C(=O)N(C2=O)CCCC(=O)O
InChi [?]:
InChI=1/C12H15NO4/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(13)17/h1-2,8-9H,3-7H2,(H,14,15)
InChi Info:
AuxInfo=1/1/N:2,3,13,1,4,14,12,6,5,15,7,10,9,16,17,8,11/E:(1,2)(4,5)(8,9)(11,12)(14,15)(16,17)/rA:17cCCCCCCCONCOCCCCOO/rB:s1;d2;s3;s4;s1s5;s6;d7;s7;s5s9;d10;s9;s12;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H15NO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.96894 |
Area: | 420.714 |
Solvation: | -3.54891 |
Coulombic: | -49.5133 |
Bond Count [?]
All: | 18 |
Single: | 14 |
Double: | 4 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 237.252 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | -0.06 |
LogP (Chemaxon): | 0.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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