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Chemical ID: 7444459
Chemical ID:
7444459
Name [?]:
5-benzyl-8-benzylamino-10-methyl-5,7,9-triazabicyclo[4.4.0]deca-2,7,9,11-tetraen-4-one
SMILES [?]:
Cc1c2ccc(=O)n(c2nc(n1)NCc3ccccc3)Cc4ccccc4
InChi [?]:
InChI=1/C22H20N4O/c1-16-19-12-13-20(27)26(15-18-10-6-3-7-11-18)21(19)25-22(24-16)23-14-17-8-4-2-5-9-17/h2-13H,14-15H2,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,18,25,17,19,24,26,16,20,23,27,4,5,14,21,2,15,22,3,6,9,11,13,12,10,8,7/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCCONCNCNNCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;s6;d3s8;s9;d10;d2s11;s11;s13;s14;s15;d16;s17;d18;d15s19;s8;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H20N4O |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6014 |
Area: | 570.492 |
Solvation: | -2.66095 |
Coulombic: | -43.3488 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.93 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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