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Chemical ID: 6755213
Chemical ID:
6755213
Name [?]:
8-[(2-chlorophenyl)methylsulfanyl]-4-methylene-2-(4-pyridyl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)SCc3ccccc3Cl)N1)c4ccncc4)C(=O)N
InChi [?]:
InChI=1/C19H17ClN6OS/c1-11-15(17(21)27)16(12-6-8-22-9-7-12)26-18(23-11)24-19(25-26)28-10-13-4-2-3-5-14(13)20/h2-9,15-16H,1,10H2,(H2,21,27)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,14,15,13,16,21,25,22,24,11,2,20,12,17,3,4,26,6,8,18,28,23,19,7,9,5,27,10/E:(6,7)(8,9)/rA:28cCCCCNCNCNSCCCCCCCClNCCCNCCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s2s6;s4;s20;d21;s22;d23;d20s24;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17ClN6OS |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.6762 |
Area: | 606.879 |
Solvation: | -3.49574 |
Coulombic: | -56.5582 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 412.897 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.69 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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