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Chemical ID: 6842699
Chemical ID:
6842699
Name [?]:
2-(4-hydroxyphenyl)-4-methyl-8-phenyl-N-(1H-pyridin-5-yl)-1,5,7,9-tetrazabicyclo[4.3.0]nona-3,6,8-triene-3-carboxamide
SMILES [?]:
CC1=C(C(n2c(nc(n2)c3ccccc3)N1)c4ccc(cc4)O)C(=O)Nc5ccc[nH+]c5
InChi [?]:
InChI=1/C24H20N6O2/c1-15-20(23(32)27-18-8-5-13-25-14-18)21(16-9-11-19(31)12-10-16)30-24(26-15)28-22(29-30)17-6-3-2-4-7-17/h2-14,21,31H,1H3,(H,27,32)(H,26,28,29)/p+1
InChi Info:
AuxInfo=1/1/N:1,13,12,14,29,11,15,28,18,22,19,21,30,32,2,17,10,27,20,3,4,8,24,6,31,16,26,7,9,5,23,25/E:(3,4)(6,7)(9,10)(11,12)/rA:32cCCCCNCNCNCCCCCCNCCCCCCOCONCCCCN+C/rB:s1;d2;s3;s4;s5;d6;s7;s5d8;s8;s10;d11;s12;d13;d10s14;s2s6;s4;s17;d18;s19;d20;d17s21;s20;s3;d24;s24;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N6O2+ |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.3866 |
Area: | 632.377 |
Solvation: | -37.196 |
Coulombic: | -53.0076 |
Bond Count [?]
All: | 36 |
Single: | 23 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.463 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 3.46 |
LogP (Chemaxon): | 2.98 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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