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Chemical ID: 6840815
Chemical ID:
6840815
Name [?]:
8-(4-chlorophenyl)-4-methylene-2-(1H-pyridin-4-yl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-6,8-diene-3-carboxamide
SMILES [?]:
C=C1C(C(n2c(nc(n2)c3ccc(cc3)Cl)N1)c4cc[nH+]cc4)C(=O)N
InChi [?]:
InChI=1/C18H15ClN6O/c1-10-14(16(20)26)15(11-6-8-21-9-7-11)25-18(22-10)23-17(24-25)12-2-4-13(19)5-3-12/h2-9,14-15H,1H2,(H2,20,26)(H,22,23,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,11,15,12,14,19,23,20,22,2,18,10,13,3,4,24,8,6,16,26,21,17,7,9,5,25/E:(2,3)(4,5)(6,7)(8,9)/rA:26cCCCCNCNCNCCCCCCClNCCCN+CCCON/rB:d1;s2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s13;s2s6;s4;s18;d19;s20;d21;d18s22;s3;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16ClN6O+ |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -21.4192 |
Area: | 553.061 |
Solvation: | -35.2457 |
Coulombic: | -41.6118 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 367.812 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 2.45 |
LogP (Chemaxon): | 1.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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