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Chemical ID: 7221192
Chemical ID:
7221192
Name [?]:
None
SMILES [?]:
Cc1c(c(n(n1)Cc2ccc(cc2)c3nc4c5ccccc5ncn4n3)C)Cl
InChi [?]:
InChI=1/C21H17ClN6/c1-13-19(22)14(2)27(25-13)11-15-7-9-16(10-8-15)20-24-21-17-5-3-4-6-18(17)23-12-28(21)26-20/h3-10,12H,11H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,19,20,18,21,9,13,10,12,7,24,2,4,8,11,17,22,3,14,16,28,23,15,6,26,5,25/E:(7,8)(9,10)/rA:28nCCCCNNCCCCCCCCNCCCCCCCNCNNCCl/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s16;s17;d18;s19;d20;d17s21;s22;d23;s16s24;d14s25;s4;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17ClN6 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4952 |
Area: | 600.057 |
Solvation: | -2.50624 |
Coulombic: | -24.3215 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 388.853 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.43 |
LogP (Chemaxon): | 4.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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