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Chemical ID: 6521981
Chemical ID:
6521981
Name [?]:
None
SMILES [?]:
CC1=NNC2=Nc3ccccc3C(N12)c4ccccc4
InChi [?]:
InChI=1/C16H14N4/c1-11-18-19-16-17-14-10-6-5-9-13(14)15(20(11)16)12-7-3-2-4-8-12/h2-10,15H,1H3,(H,17,19)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,10,9,16,20,11,8,2,15,12,7,13,5,6,3,4,14/E:(3,4)(7,8)/rA:20cCCNNCNCCCCCCCNCCCCCC/rB:s1;d2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;s12;s2s5s13;s13;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.65272 |
Area: | 424.394 |
Solvation: | -1.95714 |
Coulombic: | -25.6035 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 262.309 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.13 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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