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Chemical ID: 7216824
Chemical ID:
7216824
Name [?]:
None
SMILES [?]:
c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)c5ccc(o5)COc6ccccc6Cl
InChi [?]:
InChI=1/C23H15ClN6O2/c24-18-8-4-5-9-19(18)31-13-16-10-11-20(32-16)21-27-23-17-12-26-30(15-6-2-1-3-7-15)22(17)25-14-29(23)28-21/h1-12,14H,13H2
InChi Info:
AuxInfo=1/0/N:1,2,6,29,28,3,5,30,27,21,20,10,24,17,4,22,9,31,26,19,14,8,12,32,18,11,13,15,16,7,25,23/E:(2,3)(6,7)/rA:32nCCCCCCNCCCNCNCNNCNCCCCOCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;d12;s13;d14;s12s15;s16;s8d17;s14;d19;s20;d21;s19s22;s22;s24;s25;s26;d27;s28;d29;d26s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H15ClN6O2 |
All Atoms: | 47 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0579 |
Area: | 672.336 |
Solvation: | -4.75049 |
Coulombic: | -40.3506 |
Bond Count [?]
All: | 37 |
Single: | 24 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 442.857 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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