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Chemical ID: 5813877
Chemical ID:
5813877
Name [?]:
None
SMILES [?]:
c1ccc2c(c1)ccc3c2C4=C(CCC4)C(N3)c5ccncc5
InChi [?]:
InChI=1/C21H18N2/c1-2-5-16-14(4-1)8-9-19-20(16)17-6-3-7-18(17)21(23-19)15-10-12-22-13-11-15/h1-2,4-5,8-13,21,23H,3,6-7H2
InChi Info:
AuxInfo=1/0/N:1,2,14,6,3,15,13,7,8,19,23,20,22,5,18,4,11,12,9,10,16,21,17/E:(10,11)(12,13)/rA:23cCCCCCCCCCCCCCCCCNCCCNCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;d11;s12;s13;s11s14;s12;s9s16;s16;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.86568 |
Area: | 474.539 |
Solvation: | -1.9978 |
Coulombic: | -18.7364 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 298.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.77 |
LogP (Chemaxon): | 3.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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