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Chemical ID: 5240638
Chemical ID:
5240638
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)nc(c3n2nnn3)CC(=O)NCCO
InChi [?]:
InChI=1/C12H12N6O2/c19-6-5-13-11(20)7-9-12-15-16-17-18(12)10-4-2-1-3-8(10)14-9/h1-4,19H,5-7H2,(H,13,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,18,19,14,5,8,4,15,9,17,7,13,12,11,10,20,16/rA:20nCCCCCCNCCNNNNCCONCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s4s9;s10;d11;d9s12;s8;s14;d15;s15;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12N6O2 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.6042 |
Area: | 457.535 |
Solvation: | -3.83417 |
Coulombic: | -46.9906 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 272.263 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | -1.65 |
LogP (Chemaxon): | 0.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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