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Chemical ID: 6488019
Chemical ID:
6488019
Name [?]:
None
SMILES [?]:
Cc1c(c2nnc3c(=O)[nH]oc3n2n1)c4ccccc4
InChi [?]:
InChI=1/C13H9N5O2/c1-7-9(8-5-3-2-4-6-8)11-15-14-10-12(19)17-20-13(10)18(11)16-7/h2-6H,1H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,16,20,2,15,3,7,4,8,12,6,5,14,10,13,9,11/E:(3,4)(5,6)/rA:20nCCCCNNCCONOCNNCCCCCC/rB:s1;s2;d3;s4;d5;s6;s7;d8;s8;s10;d7s11;s4s12;d2s13;s3;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9N5O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.29531 |
Area: | 433.566 |
Solvation: | -2.54383 |
Coulombic: | -33.1878 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 267.243 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 3.0 |
LogP (Chemaxon): | 1.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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