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Chemical ID: 5277579
Chemical ID:
5277579
Name [?]:
None
SMILES [?]:
Cn1c(=N)c(cc2c1nc3ccccn3c2=O)C(=O)NCc4ccccc4Cl
InChi [?]:
InChI=1/C20H16ClN5O2/c1-25-17(22)13(19(27)23-11-12-6-2-3-7-15(12)21)10-14-18(25)24-16-8-4-5-9-26(16)20(14)28/h2-10,22H,11H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,24,25,12,13,23,26,11,14,6,21,22,5,7,27,10,3,8,18,16,28,4,20,9,2,15,19,17/rA:28nCNCNCCCCNCCCCCNCOCONCCCCCCCCl/rB:s1;s2;w3;s3;d5;s6;s2d7;s8;d9;s10;d11;s12;d13;s10s14;s7s15;d16;s5;d18;s18;s20;s21;s22;d23;s24;d25;d22s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H16ClN5O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7442 |
Area: | 586.115 |
Solvation: | -2.90871 |
Coulombic: | -63.4812 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 393.826 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 2.21 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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