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Chemical ID: 6717173
Chemical ID:
6717173
Name [?]:
4-chloro-8-(5-methyl-2-furyl)-N-(p-tolyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1ccc(cc1)Nc2c(nc3n2cc(cc3)Cl)c4ccc(o4)C
InChi [?]:
InChI=1/C19H16ClN3O/c1-12-3-7-15(8-4-12)21-19-18(16-9-5-13(2)24-16)22-17-10-6-14(20)11-23(17)19/h3-11,21H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,3,7,21,16,4,6,20,17,14,2,22,15,5,19,12,10,9,18,8,11,13,23/E:(3,4)(7,8)/rA:24nCCCCCCCNCCNCNCCCCClCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s9s12;s13;d14;s15;s12d16;s15;s10;d19;s20;d21;s19s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16ClN3O |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2957 |
Area: | 543.951 |
Solvation: | -2.30306 |
Coulombic: | -32.37 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 337.803 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.56 |
LogP (Chemaxon): | 4.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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