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Chemical ID: 6759376
Chemical ID:
6759376
Name [?]:
1-(1-oxa-4-azoniacyclohex-4-ylmethyl)indoline-2,3-dione
SMILES [?]:
c1ccc2c(c1)C(=O)C(=O)N2C[NH+]3CCOCC3
InChi [?]:
InChI=1/C13H14N2O3/c16-12-10-3-1-2-4-11(10)15(13(12)17)9-14-5-7-18-8-6-14/h1-4H,5-9H2/p+1
InChi Info:
AuxInfo=1/1/N:1,2,6,3,14,18,15,17,12,5,4,7,9,13,11,8,10,16/E:(5,6)(7,8)/rA:18nCCCCCCCOCONCN+CCOCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;d9;s4s9;s11;s12;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H15N2O3+ |
All Atoms: | 33 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -25.3021 |
Area: | 411.415 |
Solvation: | -35.5875 |
Coulombic: | 0.664162 |
Bond Count [?]
All: | 20 |
Single: | 15 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 247.27 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.32 |
LogP (Chemaxon): | 0.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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