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Chemical ID: 5276290
Chemical ID:
5276290
Name [?]:
None
SMILES [?]:
c1ccc(cc1)n2c3c(cn2)c4nc(nn4cn3)c5ccc(cc5O)O
InChi [?]:
InChI=1/C18H12N6O2/c25-12-6-7-13(15(26)8-12)16-21-18-14-9-20-24(11-4-2-1-3-5-11)17(14)19-10-23(18)22-16/h1-10,25-26H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,21,20,23,10,17,4,22,19,9,24,14,8,12,18,11,13,15,16,7,26,25/E:(2,3)(4,5)/rA:26nCCCCCCNCCCNCNCNNCNCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s7d10;s9;d12;s13;d14;s12s15;s16;s8d17;s14;s19;d20;s21;d22;d19s23;s24;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12N6O2 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.15987 |
Area: | 531.051 |
Solvation: | -4.1164 |
Coulombic: | -54.6206 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 344.327 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.65 |
LogP (Chemaxon): | 3.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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