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Chemical ID: 5281136
Chemical ID:
5281136
Name [?]:
None
SMILES [?]:
CCn1c(=N)c(cc2c1nc3c(cccn3c2=O)C)C(=O)NCCN4CCCCC4
InChi [?]:
InChI=1/C22H28N6O2/c1-3-27-18(23)16(21(29)24-9-13-26-10-5-4-6-11-26)14-17-20(27)25-19-15(2)8-7-12-28(19)22(17)30/h7-8,12,14,23H,3-6,9-11,13H2,1-2H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,19,2,28,27,29,14,13,23,26,30,15,24,7,12,6,8,4,11,9,20,17,5,22,10,25,3,16,21,18/E:(5,6)(10,11)/rA:30nCCNCNCCCCNCCCCCNCOCCONCCNCCCCC/rB:s1;s2;s3;w4;s4;d6;s7;s3d8;s9;d10;s11;d12;s13;d14;s11s15;s8s16;d17;s12;s6;d20;s20;s22;s23;s24;s25;s26;s27;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28N6O2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7286 |
Area: | 631.145 |
Solvation: | -3.04998 |
Coulombic: | -66.8185 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.497 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.17 |
LogP (Chemaxon): | 2.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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