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Chemical ID: 6517889
Chemical ID:
6517889
Name [?]:
None
SMILES [?]:
c1cc2cccc-3c2c(c1)-c4c3nnc(n4)O
InChi [?]:
InChI=1/C13H7N3O/c17-13-14-11-8-5-1-3-7-4-2-6-9(10(7)8)12(11)15-16-13/h1-6H,(H,14,16,17)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,10,6,3,9,7,8,11,12,15,16,13,14,17/rA:17nCCCCCCCCCCCCNNCNO/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s9;s7s11;d12;s13;d14;d11s15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H7N3O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.5572 |
Area: | 371.954 |
Solvation: | -1.74164 |
Coulombic: | -30.3775 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 221.214 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.01 |
LogP (Chemaxon): | 2.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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