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Chemical ID: 7430141
Chemical ID:
7430141
Name [?]:
None
SMILES [?]:
Cc1cccc(c1)n2c3c(cn2)c4nc(nn4cn3)c5ccco5
InChi [?]:
InChI=1/C17H12N6O/c1-11-4-2-5-12(8-11)23-16-13(9-19-23)17-20-15(14-6-3-7-24-14)21-22(17)10-18-16/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,4,22,3,5,21,23,7,11,18,2,6,10,20,15,9,13,19,12,14,16,17,8,24/rA:24nCCCCCCCNCCCNCNCNNCNCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;s8d11;s10;d13;s14;d15;s13s16;s17;s9d18;s15;d20;s21;d22;s20s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N6O |
All Atoms: | 36 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.64969 |
Area: | 508.03 |
Solvation: | -3.05105 |
Coulombic: | -30.7396 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 316.317 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 2.6 |
LogP (Chemaxon): | 3.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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