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Chemical ID: 4767663
Chemical ID:
4767663
Name [?]:
None
SMILES [?]:
c1ccc(cc1)C2Cn3c(nnn3)-c4ccccc4O2
InChi [?]:
InChI=1/C15H12N4O/c1-2-6-11(7-3-1)14-10-19-15(16-17-18-19)12-8-4-5-9-13(12)20-14/h1-9,14H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,16,17,3,5,15,18,8,4,14,19,7,10,11,12,13,9,20/E:(2,3)(6,7)/rA:20cCCCCCCCCNCNNNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;s9d12;s10;s14;d15;s16;d17;d14s18;s7s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N4O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.04131 |
Area: | 433.708 |
Solvation: | -1.80139 |
Coulombic: | -16.8576 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 264.282 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.49 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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