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Chemical ID: 5208705
Chemical ID:
5208705
Name [?]:
None
SMILES [?]:
c1cc(cnc1)C(=O)n2cc3c(n2)C4=C(CCCC4)CC3
InChi [?]:
InChI=1/C17H17N3O/c21-17(13-5-3-9-18-10-13)20-11-14-8-7-12-4-1-2-6-15(12)16(14)19-20/h3,5,9-11H,1-2,4,6-8H2
InChi Info:
AuxInfo=1/0/N:17,18,1,16,2,19,20,21,6,4,10,15,3,11,14,12,7,5,13,9,8/rA:21nCCCCNCCONCCCNCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s3;d7;s7;s9;d10;s11;s9d12;s12;d14;s15;s16;s17;s14s18;s15;s11s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.52167 |
Area: | 457.705 |
Solvation: | -1.92095 |
Coulombic: | -21.3908 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 279.336 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.17 |
LogP (Chemaxon): | 2.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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