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Chemical ID: 7100451
Chemical ID:
7100451
Name [?]:
8-(3,4-dimethylphenyl)-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
Cc1cccn2c1nc(c2)c3ccc(c(c3)C)C
InChi [?]:
InChI=1/C16H16N2/c1-11-6-7-14(9-13(11)3)15-10-18-8-4-5-12(2)16(18)17-15/h4-10H,1-3H3
InChi Info:
AuxInfo=1/0/N:18,1,17,4,3,13,12,5,16,10,14,2,15,11,9,7,8,6/rA:18nCCCCCNCNCCCCCCCCCC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s9;s11;d12;s13;d14;d11s15;s15;s14;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2 |
All Atoms: | 34 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.06768 |
Area: | 427.364 |
Solvation: | -1.61643 |
Coulombic: | -12.6688 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 236.312 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.96 |
LogP (Chemaxon): | 4.83 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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