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Chemical ID: 7176303
Chemical ID:
7176303
Name [?]:
4-methyl-2-phenyl-N-(1H-pyridin-2-yl)-1,5,7,8,9-pentazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide
SMILES [?]:
CC1=C(C(n2c(nnn2)N1)c3ccccc3)C(=O)Nc4cccc[nH+]4
InChi [?]:
InChI=1/C17H15N7O/c1-11-14(16(25)20-13-9-5-6-10-18-13)15(12-7-3-2-4-8-12)24-17(19-11)21-22-23-24/h2-10,15H,1H3,(H,18,20,25)(H,19,21,23)/p+1
InChi Info:
AuxInfo=1/1/N:1,14,13,15,22,23,12,16,21,24,2,11,20,3,4,17,6,25,10,19,7,8,9,5,18/E:(3,4)(7,8)/rA:25cCCCCNCNNNNCCCCCCCONCCCCCN+/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: | C17H16N7O+ |
All Atoms: | 41 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.5367 |
Area: | 506.91 |
Solvation: | -35.2095 |
Coulombic: | -30.4607 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 334.356 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.61 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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