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Chemical ID: 5270136
Chemical ID:
5270136
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1C)n2c3c(cn2)c4nc(nn4cn3)c5ccco5
InChi [?]:
InChI=1/C18H14N6O/c1-11-5-6-13(8-12(11)2)24-17-14(9-20-24)18-21-16(15-4-3-7-25-15)22-23(18)10-19-17/h3-10H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,23,22,3,4,24,6,12,19,2,7,5,11,21,16,10,14,20,13,15,17,18,9,25/rA:25nCCCCCCCCNCCCNCNCNNCNCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;s9d12;s11;d14;s15;d16;s14s17;s18;s10d19;s16;d21;s22;d23;s21s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14N6O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1604 |
Area: | 529.454 |
Solvation: | -3.07595 |
Coulombic: | -30.4901 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 330.344 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.03 |
LogP (Chemaxon): | 3.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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