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Chemical ID: 4564890
Chemical ID:
4564890
Name [?]:
None
SMILES [?]:
CCc1c(n(c2n1c3c(n2)n(c(=O)n(c3=O)C)C)CCCO)c4ccccc4
InChi [?]:
InChI=1/C20H23N5O3/c1-4-14-15(13-9-6-5-7-10-13)24(11-8-12-26)19-21-17-16(25(14)19)18(27)23(3)20(28)22(17)2/h5-7,9-10,26H,4,8,11-12H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,18,17,2,26,25,27,20,24,28,19,21,23,3,4,8,9,15,6,12,10,11,14,5,7,22,16,13/E:(6,7)(9,10)/rA:28nCCCCNCNCCNNCONCOCCCCCOCCCCCC/rB:s1;s2;d3;s4;s5;s3s6;s7;d8;d6s9;s9;s11;d12;s12;s8s14;d15;s14;s11;s5;s19;s20;s21;s4;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N5O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0155 |
Area: | 582.084 |
Solvation: | -3.53661 |
Coulombic: | -72.6114 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.429 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.48 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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