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Chemical ID: 4923075
Chemical ID:
4923075
Name [?]:
None
SMILES [?]:
CCOC(=O)C=C1c2nnnn2-c3ccccc3N1
InChi [?]:
InChI=1/C12H11N5O2/c1-2-19-11(18)7-9-12-14-15-16-17(12)10-6-4-3-5-8(10)13-9/h3-7,13H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,16,15,17,14,6,18,7,13,4,8,19,9,10,11,12,5,3/rA:19nCCOCOCCCNNNNCCCCCCN/rB:s1;s2;s3;d4;s4;w6;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s7s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H11N5O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.20831 |
Area: | 421.663 |
Solvation: | -2.33326 |
Coulombic: | -36.0733 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 257.248 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.12 |
LogP (Chemaxon): | 0.39 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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