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Chemical ID: 4915875
Chemical ID:
4915875
Name [?]:
None
SMILES [?]:
COCCN1c2c(c(nc(n2)N)N)N=C3C1=CCCC3
InChi [?]:
InChI=1/C13H18N6O/c1-20-7-6-19-9-5-3-2-4-8(9)16-10-11(14)17-13(15)18-12(10)19/h5H,2-4,6-7H2,1H3,(H4,14,15,17,18)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,4,3,15,16,7,8,6,10,13,12,14,9,11,5,2/rA:20nCOCCNCCCNCNNNNCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s10;s8;s7;d14;s5s15;d16;s17;s18;s15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N6O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.69625 |
Area: | 447.605 |
Solvation: | -3.49387 |
Coulombic: | -64.5362 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 274.322 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 5 |
XLogP: | 0.48 |
LogP (Chemaxon): | 2.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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