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Chemical ID: 4587883
Chemical ID:
4587883
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C2NC(=Nc3n2c4ccccc4n3)N
InChi [?]:
InChI=1/C15H13N5/c16-14-18-13(10-6-2-1-3-7-10)20-12-9-5-4-8-11(12)17-15(20)19-14/h1-9,13H,(H3,16,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,15,3,5,17,14,4,18,13,7,9,11,20,19,8,10,12/E:(2,3)(6,7)/rA:20cCCCCCCCNCNCNCCCCCCNN/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;s7s11;s12;s13;d14;s15;d16;d13s17;d11s18;s9;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N5 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.62477 |
Area: | 422.409 |
Solvation: | -1.93546 |
Coulombic: | -50.0025 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 263.297 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.58 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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