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Chemical ID: 6318675
Chemical ID:
6318675
Name [?]:
2-(4-nitro-1,3-dioxo-isoindolin-2-yl)hexanoic acid
SMILES [?]:
CCCCC(C(=O)O)N1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H14N2O6/c1-2-3-6-10(14(19)20)15-12(17)8-5-4-7-9(16(21)22)11(8)13(15)18/h4-5,7,10H,2-3,6H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,3,14,13,4,15,12,16,5,17,10,18,6,9,20,11,19,7,8,21,22/E:(19,20)(21,22)/CRV:16.5/rA:22cCCCCCCOONCOCCCCCCCON+OO-/rB:s1;s2;s3;s4;s5;d6;s6;s5;s9;d10;s10;s12;d13;s14;d15;d12s16;s9s17;d18;s16;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N2O6 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 1.80303 |
Area: | 481.012 |
Solvation: | -10.2223 |
Coulombic: | -59.9553 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 306.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.31 |
LogP (Chemaxon): | 1.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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