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Chemical ID: 5261718
Chemical ID:
5261718
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3cc[n+]-4c(c3[nH]2)C(=O)c5c4cccc5
InChi [?]:
InChI=1/C18H10N2O/c21-18-13-6-2-4-8-15(13)20-10-9-12-11-5-1-3-7-14(11)19-16(12)17(18)20/h1-10H/p+1
InChi Info:
AuxInfo=1/5/N:1,20,2,19,6,21,3,18,8,9,5,7,16,4,17,12,11,14,13,10,15/rA:21nCCCCCCCCCN+CCNCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s4s12;s11;d14;s14;s10s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H11N2O+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -17.0065 |
Area: | 438.495 |
Solvation: | -27.9688 |
Coulombic: | -0.827696 |
Bond Count [?]
All: | 25 |
Single: | 15 |
Double: | 10 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 271.293 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.43 |
LogP (Chemaxon): | 0.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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