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Chemical ID: 4754551
Chemical ID:
4754551
Name [?]:
None
SMILES [?]:
CCCCN1Cc2c([nH]c3cc(nn3c2=O)C(C)(C)C)C1=O
InChi [?]:
InChI=1/C16H22N4O2/c1-5-6-7-19-9-10-13(15(19)22)17-12-8-11(16(2,3)4)18-20(12)14(10)21/h8,17H,5-7,9H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,18,19,20,2,3,4,11,6,7,12,10,8,15,21,17,9,13,5,14,16,22/E:(2,3,4)/rA:22nCCCCNCCCNCCCNNCOCCCCCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;s9;d10;s11;d12;s10s13;s7s14;d15;s12;s17;s17;s17;s5s8;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H22N4O2 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79739 |
Area: | 514.282 |
Solvation: | -3.05966 |
Coulombic: | -43.8875 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.372 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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