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Chemical ID: 6808674
Chemical ID:
6808674
Name [?]:
N-butyl-2-(3-oxo-6-phenyl-2,5-diazabicyclo[5.4.0]undeca-5,8,10,12-tetraen-2-yl)-acetamide
SMILES [?]:
CCCCNC(=O)CN1c2ccccc2C(=NCC1=O)c3ccccc3
InChi [?]:
InChI=1/C21H23N3O2/c1-2-3-13-22-19(25)15-24-18-12-8-7-11-17(18)21(23-14-20(24)26)16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,24,23,25,13,12,22,26,14,11,4,18,8,21,15,10,6,19,16,5,17,9,7,20/E:(5,6)(9,10)/rA:26nCCCCNCOCNCCCCCCCNCCOCCCCCC/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s15;d16;s17;s9s18;d19;s16;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H23N3O2 |
All Atoms: | 49 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8211 |
Area: | 569.77 |
Solvation: | -3.4231 |
Coulombic: | -45.7988 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 349.426 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.82 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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