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Chemical ID: 5257399
Chemical ID:
5257399
Name [?]:
None
SMILES [?]:
CCc1ccc2ccc3ccc(nc3c2n1)CC
InChi [?]:
InChI=1/C16H16N2/c1-3-13-9-7-11-5-6-12-8-10-14(4-2)18-16(12)15(11)17-13/h5-10H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,2,17,7,8,5,10,4,11,6,9,3,12,15,14,16,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/rA:18nCCCCCCCCCCCCNCCNCC/rB:s1;s2;s3;d4;s5;s6;d7;s8;s9;d10;s11;d12;d9s13;d6s14;d3s15;s12;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.52089 |
Area: | 424.51 |
Solvation: | -2.09186 |
Coulombic: | -11.5727 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 236.312 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.36 |
LogP (Chemaxon): | 3.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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