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Chemical ID: 6750881
Chemical ID:
6750881
Name [?]:
8-(2-chlorophenyl)-4-methylene-2-phenyl-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3ccccc3Cl)N1)c4ccccc4)C(=O)N
InChi [?]:
InChI=1/C19H16ClN5O/c1-11-15(17(21)26)16(12-7-3-2-4-8-12)25-19(22-11)23-18(24-25)13-9-5-6-10-14(13)20/h2-10,15-16H,1H2,(H2,21,26)(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,21,20,22,12,13,19,23,11,14,2,18,10,15,3,4,24,8,6,16,26,17,7,9,5,25/E:(3,4)(7,8)/rA:26cCCCCNCNCNCCCCCCClNCCCCCCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s15;s2s6;s4;s18;d19;s20;d21;d18s22;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClN5O |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.7871 |
Area: | 539.998 |
Solvation: | -2.71285 |
Coulombic: | -52.658 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 365.816 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.7 |
LogP (Chemaxon): | 2.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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