Chemical ID: 6318675

CCCCC(C(=O)O)N1C(=O)c2cccc(c2C1=O)[N+](=O)[O-]
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

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Descriptor Annotations

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