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Chemical ID: 5265974
Chemical ID:
5265974
Name [?]:
None
SMILES [?]:
Cn1c2ccccc2nc1C(C#N)c3c(cccn3)[N](=O)O
InChi [?]:
InChI=1/C15H12N5O2/c1-19-12-6-3-2-5-11(12)18-15(19)10(9-16)14-13(20(21)22)7-4-8-17-14/h2-8,10H,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,6,5,17,7,4,16,18,12,11,8,3,15,14,10,13,19,9,2,20,21,22/E:(21,22)/CRV:20d/rA:22cCNCCCCCCNCCCNCCCCCNN.2OO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2d9;s10;s11;t12;s11;s14;d15;s16;d17;d14s18;s15;d20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N5O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 4.43454 |
Area: | 472.684 |
Solvation: | -7.38257 |
Coulombic: | -30.8967 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 294.288 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.44 |
LogP (Chemaxon): | -0.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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