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Chemical ID: 7439156
Chemical ID:
7439156
Name [?]:
None
SMILES [?]:
COc1ccc(cc1)c2cn3ccc4c(c3[nH+]2)[nH]c(=O)[nH]4
InChi [?]:
InChI=1/C15H12N4O2/c1-21-10-4-2-9(3-5-10)12-8-19-7-6-11-13(14(19)16-12)18-15(20)17-11/h2-8H,1H3,(H2,17,18,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,5,7,4,8,13,12,10,6,3,14,9,15,16,19,17,21,18,11,20,2/E:(2,3)(4,5)/rA:21nCOCCCCCCCCNCCCCCN+NCON/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;d12;s13;d14;s11s15;s9d16;s15;s18;d19;s14s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N4O2+ |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.8412 |
Area: | 461.788 |
Solvation: | -35.3859 |
Coulombic: | -39.0864 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 281.289 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.1 |
LogP (Chemaxon): | 3.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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