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Chemical ID: 4108368
Chemical ID:
4108368
Name [?]:
None
SMILES [?]:
COCCCn1c(=N)c(cc2c1nc3ccccn3c2=O)C(=O)NCc4ccccc4
InChi [?]:
InChI=1/C23H23N5O3/c1-31-13-7-12-28-20(24)17(22(29)25-15-16-8-3-2-4-9-16)14-18-21(28)26-19-10-5-6-11-27(19)23(18)30/h2-6,8-11,14,24H,7,12-13,15H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,29,28,30,16,17,4,27,31,15,18,5,3,10,25,26,9,11,14,7,12,22,20,8,24,13,19,6,23,21,2/E:(3,4)(8,9)/rA:31nCOCCCNCNCCCCNCCCCCNCOCONCCCCCCC/rB:s1;s2;s3;s4;s5;s6;w7;s7;d9;s10;s6d11;s12;d13;s14;d15;s16;d17;s14s18;s11s19;d20;s9;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N5O3 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.8715 |
Area: | 657.857 |
Solvation: | -4.57497 |
Coulombic: | -70.8651 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.461 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.76 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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