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Chemical ID: 4585529
Chemical ID:
4585529
Name [?]:
None
SMILES [?]:
c1nc2c(n3c(c2c(=O)n1CCC#N)CCC3)C#N
InChi [?]:
InChI=1/C13H11N5O/c14-4-2-5-17-8-16-12-10(7-15)18-6-1-3-9(18)11(12)13(17)19/h8H,1-3,5-6H2
InChi Info:
AuxInfo=1/0/N:16,12,15,13,11,17,18,1,6,4,7,3,8,14,19,2,10,5,9/rA:19nCNCCNCCCONCCCNCCCCN/rB:d1;s2;d3;s4;s5;s3d6;s7;d8;s1s8;s10;s11;s12;t13;s6;s15;s5s16;s4;t18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N5O |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.4202 |
Area: | 452.028 |
Solvation: | -2.88051 |
Coulombic: | -32.7864 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 4 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 253.26 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | -0.22 |
LogP (Chemaxon): | -0.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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