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Chemical ID: 6198907
Chemical ID:
6198907
Name [?]:
None
SMILES [?]:
c1ccc(cc1)N2C3=CNc4ccccc4NC3=NC2=O
InChi [?]:
InChI=1/C16H12N4O/c21-16-19-15-14(20(16)11-6-2-1-3-7-11)10-17-12-8-4-5-9-13(12)18-15/h1-10,17H,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,13,14,3,5,12,15,9,4,11,16,8,18,20,10,17,19,7,21/E:(2,3)(6,7)/rA:21nCCCCCCNCCNCCCCCCNCNCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;s11;d12;s13;d14;d11s15;s16;s8s17;d18;s7s19;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H12N4O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.34026 |
Area: | 447.296 |
Solvation: | -1.84215 |
Coulombic: | -49.2487 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 276.293 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.71 |
LogP (Chemaxon): | 2.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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