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Chemical ID: 5156122
Chemical ID:
5156122
Name [?]:
None
SMILES [?]:
CCC1=C(C(=O)N=C2c3c([nH]cn3)N=CN2C1O)C
InChi [?]:
InChI=1/C12H13N5O2/c1-3-7-6(2)11(18)16-10-8-9(14-4-13-8)15-5-17(10)12(7)19/h4-5,12,19H,3H2,1-2H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,19,2,12,15,4,3,9,10,8,5,17,13,11,14,7,16,6,18/rA:19cCCCCCONCCCNCNNCNCOC/rB:s1;s2;d3;s4;d5;s5;d7;s8;d9;s10;s11;s9d12;s10;d14;s8s15;s3s16;s17;s4;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13N5O2 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.18498 |
Area: | 408.788 |
Solvation: | -3.03471 |
Coulombic: | -61.3425 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 259.264 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.1 |
LogP (Chemaxon): | 0.88 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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