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Chemical ID: 4170791
Chemical ID:
4170791
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c([nH]2)-c4c(non4)CC3
InChi [?]:
InChI=1/C12H9N3O/c1-2-4-9-7(3-1)8-5-6-10-12(11(8)13-9)15-16-14-10/h1-4,13H,5-6H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,16,15,5,7,4,11,8,10,9,12,14,13/rA:16nCCCCCCCCNCCNONCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;d11;s12;d10s13;s11;s7s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9N3O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36452 |
Area: | 364.358 |
Solvation: | -1.74445 |
Coulombic: | -14.3074 |
Bond Count [?]
All: | 19 |
Single: | 13 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 211.219 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.87 |
LogP (Chemaxon): | 2.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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