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Chemical ID: 6497531
Chemical ID:
6497531
Name [?]:
None
SMILES [?]:
CC1=Nc2ccccc2Nc3c1c(=O)[nH]c4c3cccc4
InChi [?]:
InChI=1/C17H13N3O/c1-10-15-16(19-14-9-5-4-8-13(14)18-10)11-6-2-3-7-12(11)20-17(15)21/h2-9,19H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,19,20,6,7,18,21,5,8,2,17,16,4,9,12,11,13,3,10,15,14/rA:21nCCNCCCCCCNCCCONCCCCCC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s9;s10;s2d11;s12;d13;s13;s15;s11s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.86572 |
Area: | 432.738 |
Solvation: | -1.95275 |
Coulombic: | -38.921 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 275.305 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.55 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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