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Chemical ID: 4570852
Chemical ID:
4570852
Name [?]:
None
SMILES [?]:
Cc1ccc(o1)C=NN2CC(=O)N3C(C2=O)Cc4c5ccccc5[nH]c4C3(C)C
InChi [?]:
InChI=1/C22H22N4O3/c1-13-8-9-14(29-13)11-23-25-12-19(27)26-18(21(25)28)10-16-15-6-4-5-7-17(15)24-20(16)22(26,2)3/h4-9,11,18,24H,10,12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,28,29,21,22,20,23,3,4,17,7,10,2,5,19,18,24,14,11,26,15,27,8,25,9,13,12,16,6/E:(2,3)/rA:29cCCCCCOCNNCCONCCOCCCCCCCCNCCCC/rB:s1;d2;s3;d4;s2s5;s5;w7;s8;s9;s10;d11;s11;s13;s9s14;d15;s14;s17;s18;s19;d20;s21;d22;d19s23;s24;d18s25;s13s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N4O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.46357 |
Area: | 539.239 |
Solvation: | -4.01741 |
Coulombic: | -49.268 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 390.435 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.26 |
LogP (Chemaxon): | 2.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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