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Chemical ID: 4606037
Chemical ID:
4606037
Name [?]:
None
SMILES [?]:
c1ccc(cc1)n2nc3ccc4c(c3n2)non4
InChi [?]:
InChI=1/C12H7N5O/c1-2-4-8(5-3-1)17-13-9-6-7-10-12(11(9)14-17)16-18-15-10/h1-7H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,10,11,4,9,12,14,13,8,15,18,16,7,17/E:(2,3)(4,5)/rA:18nCCCCCCNNCCCCCCNNON/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;s11;s12;s9s13;s7d14;d13;s16;d12s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H7N5O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.82767 |
Area: | 400.474 |
Solvation: | -2.18418 |
Coulombic: | -8.21589 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 237.217 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.95 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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