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Chemical ID: 6739353
Chemical ID:
6739353
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)cc3cc(oc3n2)C(=O)NCc4ccc[nH+]c4
InChi [?]:
InChI=1/C19H15N3O3/c1-24-15-4-5-16-13(8-15)7-14-9-17(25-19(14)22-16)18(23)21-11-12-3-2-6-20-10-12/h2-10H,11H2,1H3,(H,21,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,21,4,5,23,9,8,11,25,19,20,7,10,3,6,12,16,14,24,18,15,17,2,13/rA:25nCOCCCCCCCCCCOCNCONCCCCCN+C/rB:s1;s2;s3;d4;s5;s6;d3s7;d7;s9;s10;d11;s12;d10s13;d6s14;s12;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16N3O3+ |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.1408 |
Area: | 549.569 |
Solvation: | -36.88 |
Coulombic: | -34.7146 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.349 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.69 |
LogP (Chemaxon): | 2.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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