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Chemical ID: 5771380
Chemical ID:
5771380
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)c3c(n2CC(=O)NCCO)nc4ccccc4n3
InChi [?]:
InChI=1/C18H16N4O2/c23-10-9-19-16(24)11-22-15-8-4-1-5-12(15)17-18(22)21-14-7-3-2-6-13(14)20-17/h1-8,23H,9-11H2,(H,19,24)
InChi Info:
AuxInfo=1/1/N:1,21,20,2,6,22,19,3,14,15,10,5,23,18,4,11,7,8,13,24,17,9,16,12/rA:24nCCCCCCCCNCCONCCONCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s9;s10;d11;s11;s13;s14;s15;d8;s17;s18;d19;s20;d21;d18s22;d7s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N4O2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.65329 |
Area: | 522.053 |
Solvation: | -4.39803 |
Coulombic: | -56.7013 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 320.345 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.54 |
LogP (Chemaxon): | 2.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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