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Chemical ID: 7678167
Chemical ID:
7678167
Name [?]:
None
SMILES [?]:
CCC(C(=O)OC)n1cnc2c(c1=O)nnn2c3ccc(cc3)C
InChi [?]:
InChI=1/C16H17N5O3/c1-4-12(16(23)24-3)20-9-17-14-13(15(20)22)18-19-21(14)11-7-5-10(2)6-8-11/h5-9,12H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,7,2,20,22,19,23,9,21,18,3,12,11,13,4,10,15,16,8,17,14,5,6/E:(5,6)(7,8)/rA:24cCCCCOOCNCNCCCONNNCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s3;s8;d9;s10;d11;s8s12;d13;s12;d15;s11s16;s17;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17N5O3 |
All Atoms: | 41 |
Heavy Atoms: | 24 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 10.2339 |
Area: | 526.491 |
Solvation: | -2.92838 |
Coulombic: | -47.8348 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.49 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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