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Chemical ID: 4754739
Chemical ID:
4754739
Name [?]:
8-(4-chloro-3-methyl-phenyl)-4-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraene
SMILES [?]:
Cc1ccc2nc(cn2c1)c3ccc(c(c3)C)Cl
InChi [?]:
InChI=1/C15H13ClN2/c1-10-3-6-15-17-14(9-18(15)8-10)12-4-5-13(16)11(2)7-12/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,3,12,13,4,16,10,8,2,15,11,14,7,5,18,6,9/rA:18nCCCCCNCCNCCCCCCCCCl/rB:s1;s2;d3;s4;d5;s6;d7;s5s8;d2s9;s7;s11;d12;s13;d14;d11s15;s15;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13ClN2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.41418 |
Area: | 439.14 |
Solvation: | -1.56432 |
Coulombic: | -12.9525 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 256.73 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.93 |
LogP (Chemaxon): | 4.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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