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Chemical ID: 3968504
Chemical ID:
3968504
Name [?]:
None
SMILES [?]:
Cn1ccc2c1cc3c(c2)N(CC3)C(=O)Nc4cccnc4
InChi [?]:
InChI=1/C17H16N4O/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,19,18,4,13,20,3,12,7,10,22,5,8,17,6,9,14,21,16,2,11,15/rA:22nCNCCCCCCCCNCCCONCCCCNC/rB:s1;s2;d3;s4;s2s5;d6;s7;d8;d5s9;s9;s11;s8s12;s11;d14;s14;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16N4O |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.92096 |
Area: | 476.767 |
Solvation: | -2.99821 |
Coulombic: | -39.1314 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 292.335 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.67 |
LogP (Chemaxon): | 2.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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