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Chemical ID: 4357023
Chemical ID:
4357023
Name [?]:
N-[8-(p-tolyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]benzamide
SMILES [?]:
Cc1ccc(cc1)c2c(n3ccccc3n2)NC(=O)c4ccccc4
InChi [?]:
InChI=1/C21H17N3O/c1-15-10-12-16(13-11-15)19-20(24-14-6-5-9-18(24)22-19)23-21(25)17-7-3-2-4-8-17/h2-14H,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,23,22,24,13,12,21,25,14,3,7,4,6,11,2,5,20,15,8,9,18,16,17,10,19/E:(3,4)(7,8)(10,11)(12,13)/rA:25nCCCCCCCCCNCCCCCNNCOCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s9;s17;d18;s18;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5921 |
Area: | 529.798 |
Solvation: | -2.65283 |
Coulombic: | -36.0076 |
Bond Count [?]
All: | 28 |
Single: | 17 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.379 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.84 |
LogP (Chemaxon): | 4.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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