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Chemical ID: 7424258
Chemical ID:
7424258
Name [?]:
None
SMILES [?]:
CN1CCc2c(c(nc3c2c(n[nH]3)N)Nc4ccc(cc4)OC)C1
InChi [?]:
InChI=1/C17H20N6O/c1-23-8-7-12-13(9-23)16(20-17-14(12)15(18)21-22-17)19-10-3-5-11(24-2)6-4-10/h3-6H,7-9H2,1-2H3,(H4,18,19,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,23,17,21,18,20,4,3,24,16,19,5,6,10,11,7,9,14,15,8,12,13,2,22/E:(3,4)(5,6)/rA:24cCNCCCCCNCCCNNNNCCCCCCOCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s10;d11;s9s12;s11;s7;s15;s16;d17;s18;d19;d16s20;s19;s22;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N6O |
All Atoms: | 44 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.86147 |
Area: | 510.608 |
Solvation: | -3.90374 |
Coulombic: | -55.1489 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 324.381 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 2.58 |
LogP (Chemaxon): | 2.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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