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Chemical ID: 4140512
Chemical ID:
4140512
Name [?]:
3-[7,9-dioxo-8-(p-tolyl)-1,8-diazabicyclo[4.3.0]non-4-yl]-1-(p-tolyl)urea
SMILES [?]:
Cc1ccc(cc1)NC(=O)NC2CCN3C(C2)C(=O)N(C3=O)c4ccc(cc4)C
InChi [?]:
InChI=1/C22H24N4O3/c1-14-3-7-16(8-4-14)23-21(28)24-17-11-12-25-19(13-17)20(27)26(22(25)29)18-9-5-15(2)6-10-18/h3-10,17,19H,11-13H2,1-2H3,(H2,23,24,28)
InChi Info:
AuxInfo=1/1/N:1,29,3,7,25,27,4,6,24,28,13,14,17,2,26,5,12,23,16,18,9,21,8,11,15,20,19,10,22/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCCCCCNCONCCCNCCCONCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s16;d18;s18;s15s20;d21;s20;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N4O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.8821 |
Area: | 608.165 |
Solvation: | -3.32198 |
Coulombic: | -70.5256 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 392.451 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.76 |
LogP (Chemaxon): | 3.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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