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Chemical ID: 6211771
Chemical ID:
6211771
Name [?]:
4-methyl-N-(3-pyridyl)-2-(4-pyridyl)-1,5,7,8,9-pentazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide
SMILES [?]:
CC1=C(C(n2c(nnn2)N1)c3ccncc3)C(=O)Nc4cccnc4
InChi [?]:
InChI=1/C16H14N8O/c1-10-13(15(25)20-12-3-2-6-18-9-12)14(11-4-7-17-8-5-11)24-16(19-10)21-22-23-24/h2-9,14H,1H3,(H,20,25)(H,19,21,23)
InChi Info:
AuxInfo=1/1/N:1,22,21,12,16,23,13,15,25,2,11,20,3,4,17,6,14,24,10,19,7,8,9,5,18/E:(4,5)(7,8)/rA:25cCCCCNCNNNNCCCNCCCONCCCCNC/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s2s6;s4;s11;d12;s13;d14;d11s15;s3;d17;s17;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N8O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.88871 |
Area: | 504.069 |
Solvation: | -3.71301 |
Coulombic: | -46.6051 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.336 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | -0.37 |
LogP (Chemaxon): | -0.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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