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Chemical ID: 6409385
Chemical ID:
6409385
Name [?]:
None
SMILES [?]:
Cc1c2c(c3ccccc3[nH]2)c4c([o+]1)CCCC4=O
InChi [?]:
InChI=1/C16H13NO2/c1-9-16-14(10-5-2-3-6-11(10)17-16)15-12(18)7-4-8-13(15)19-9/h2-3,5-6H,4,7-8H2,1H3/p+1
InChi Info:
AuxInfo=1/5/N:1,7,8,16,6,9,17,15,2,5,10,18,13,4,12,3,11,19,14/CRV:18-1,19+1/rA:19nCCCCCCCCCCNCCO+CCCCO/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;d12;d2s13;s13;s15;s16;s12s17;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14NO2+ |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -18.6073 |
Area: | 403.668 |
Solvation: | -28.699 |
Coulombic: | 7.60341 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 252.288 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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