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Chemical ID: 5583921
Chemical ID:
5583921
Name [?]:
None
SMILES [?]:
Cc1c2ccc3ccccc3c2oc1C(=O)Nc4cccc(c4)C#N
InChi [?]:
InChI=1/C21H14N2O2/c1-13-17-10-9-15-6-2-3-8-18(15)20(17)25-19(13)21(24)23-16-7-4-5-14(11-16)12-22/h2-11H,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,8,9,20,21,7,19,10,5,4,23,24,2,22,6,18,3,11,14,12,15,25,17,16,13/rA:25nCCCCCCCCCCCCOCCONCCCCCCCN/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;d3s11;s12;d2s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s22;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1457 |
Area: | 534.859 |
Solvation: | -2.22581 |
Coulombic: | -36.617 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 326.348 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.18 |
LogP (Chemaxon): | 4.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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