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Chemical ID: 5280082
Chemical ID:
5280082
Name [?]:
None
SMILES [?]:
c1cc2c3c(c1)C(=C(C#N)C#N)C(=O)N3CCC2
InChi [?]:
InChI=1/C14H9N3O/c15-7-10(8-16)12-11-5-1-3-9-4-2-6-17(13(9)11)14(12)18/h1,3,5H,2,4,6H2
InChi Info:
AuxInfo=1/0/N:1,17,2,18,6,16,9,11,3,8,5,7,4,13,10,12,15,14/E:(7,8)(15,16)/rA:18nCCCCCCCCCNCNCONCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;t9;s8;t11;s7;d13;s4s13;s15;s16;s3s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9N3O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.57094 |
Area: | 403.468 |
Solvation: | -2.51575 |
Coulombic: | -22.0549 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 5 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 235.241 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.45 |
LogP (Chemaxon): | 1.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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