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Chemical ID: 5136019
Chemical ID:
5136019
Name [?]:
None
SMILES [?]:
CCOC(=O)C1c2c(nc3ccccc3n2)N4C1CCC4
InChi [?]:
InChI=1/C16H17N3O2/c1-2-21-16(20)13-12-8-5-9-19(12)15-14(13)17-10-6-3-4-7-11(10)18-15/h3-4,6-7,12-13H,2,5,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,12,20,14,11,19,21,15,10,18,6,7,8,4,16,9,17,5,3/rA:21cCCOCOCCCNCCCCCCNNCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;s10;d11;s12;d13;d10s14;d7s15;s8;s6s17;s18;s19;s17s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N3O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 8.55081 |
Area: | 460.727 |
Solvation: | -2.96736 |
Coulombic: | -36.8846 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 283.325 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.77 |
LogP (Chemaxon): | 2.81 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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