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Chemical ID: 6605999
Chemical ID:
6605999
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)N2c3c(c4c(c(nc(c4c(n3)N)N)N5CCCCC5)C#N)CC2=O
InChi [?]:
InChI=1/C23H23N7O/c1-13-5-7-14(8-6-13)30-17(31)11-15-18-16(12-24)22(29-9-3-2-4-10-29)27-20(25)19(18)21(26)28-23(15)30/h5-8H,2-4,9-11H2,1H3,(H2,25,27)(H2,26,28)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,3,7,4,6,22,26,29,27,2,5,10,12,30,11,16,15,17,13,9,28,20,19,14,18,21,8,31/E:(3,4)(5,6)(7,8)(9,10)/rA:31nCCCCCCCNCCCCCNCCCNNNNCCCCCCNCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s11;d12;s13;d14;s11s15;d16;d9s17;s17;s15;s13;s21;s22;s23;s24;s21s25;s12;t27;s10;s8s29;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23N7O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5604 |
Area: | 593.578 |
Solvation: | -3.27907 |
Coulombic: | -68.3591 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 413.475 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 6 |
XLogP: | 3.76 |
LogP (Chemaxon): | 3.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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