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Chemical ID: 5168180
Chemical ID:
5168180
Name [?]:
2-(5-aminopentyl)isoindoline-1,3-dione
SMILES [?]:
c1ccc2c(c1)C(=O)N(C2=O)CCCCCN
InChi [?]:
InChI=1/C13H16N2O2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9,14H2
InChi Info:
AuxInfo=1/0/N:14,1,2,15,13,6,3,16,12,5,4,7,10,17,9,8,11/E:(2,3)(6,7)(10,11)(12,13)(16,17)/rA:17nCCCCCCCONCOCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s4s9;d10;s9;s12;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H16N2O2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.66804 |
Area: | 438.06 |
Solvation: | -2.28345 |
Coulombic: | -39.8031 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 232.278 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.43 |
LogP (Chemaxon): | 0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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