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Chemical ID: 4560276
Chemical ID:
4560276
Name [?]:
None
SMILES [?]:
Cn1c2c(c(=O)n(c1=O)C)n3cc(n(c3n2)CCO)c4ccccc4
InChi [?]:
InChI=1/C17H17N5O3/c1-19-14-13(15(24)20(2)17(19)25)22-10-12(11-6-4-3-5-7-11)21(8-9-23)16(22)18-14/h3-7,10,23H,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,23,22,24,21,25,17,18,12,20,13,4,3,5,15,8,16,2,7,14,11,19,6,9/E:(4,5)(6,7)/rA:25nCNCCCONCOCNCCNCNCCOCCCCCC/rB:s1;s2;d3;s4;d5;s5;s2s7;d8;s7;s4;s11;d12;s13;s11s14;s3d15;s14;s17;s18;s13;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N5O3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.76652 |
Area: | 520.198 |
Solvation: | -3.23843 |
Coulombic: | -72.6779 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 339.349 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.64 |
LogP (Chemaxon): | 2.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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