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Chemical ID: 5265989
Chemical ID:
5265989
Name [?]:
None
SMILES [?]:
c1ccnc(c1)C(C#N)c2c(cccn2)[N](=O)O
InChi [?]:
InChI=1/C12H9N4O2/c13-8-9(10-4-1-2-6-14-10)12-11(16(17)18)5-3-7-15-12/h1-7,9H,(H,17,18)
InChi Info:
AuxInfo=1/1/N:1,2,13,6,12,3,14,8,7,5,11,10,9,4,15,16,17,18/E:(17,18)/CRV:16d/rA:18cCCCNCCCCNCCCCCNN.2OO/rB:s1;d2;s3;d4;d1s5;s5;s7;t8;s7;s10;d11;s12;d13;d10s14;s11;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H9N4O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.31114 |
Area: | 416.347 |
Solvation: | -7.09753 |
Coulombic: | -24.0458 |
Bond Count [?]
All: | 19 |
Single: | 11 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 241.226 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.67 |
LogP (Chemaxon): | -2.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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