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Chemical ID: 5275880
Chemical ID:
5275880
Name [?]:
None
SMILES [?]:
CCCn1c2c(cc(c1=NC(=O)C)C#N)c(=O)n3cccc(c3n2)C
InChi [?]:
InChI=1/C18H17N5O2/c1-4-7-22-16(20-12(3)24)13(10-19)9-14-17(22)21-15-11(2)6-5-8-23(15)18(14)25/h5-6,8-9H,4,7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,25,13,2,20,21,3,19,7,14,22,11,8,6,23,9,5,16,15,10,24,4,18,12,17/rA:25nCCCNCCCCCNCOCCNCONCCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;s4s8;w9;s10;d11;s11;s8;t14;s6;d16;s16;s18;d19;s20;d21;s18s22;s5d23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H17N5O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.728 |
Area: | 512.602 |
Solvation: | -3.08706 |
Coulombic: | -45.8245 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 335.36 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 0.68 |
LogP (Chemaxon): | 2.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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