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Chemical ID: 5292052
Chemical ID:
5292052
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1n2c3c(cn2)c4nc(nn4cn3)c5ccncc5)Cl
InChi [?]:
InChI=1/C18H12ClN7/c1-11-2-3-13(19)8-15(11)26-17-14(9-22-26)18-23-16(24-25(18)10-21-17)12-4-6-20-7-5-12/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,3,4,21,25,22,24,6,11,18,2,20,5,10,7,15,9,13,26,23,19,12,14,16,17,8/E:(4,5)(6,7)/rA:26nCCCCCCCNCCCNCNCNNCNCCCNCCCl/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;s8d11;s10;d13;s14;d15;s13s16;s17;s9d18;s15;s20;d21;s22;d23;d20s24;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12ClN7 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1248 |
Area: | 553.046 |
Solvation: | -2.70134 |
Coulombic: | -27.4734 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 361.788 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.05 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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