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Chemical ID: 4559873
Chemical ID:
4559873
Name [?]:
None
SMILES [?]:
COc1ccc2c(c1)c3c([nH]2)c(ncn3)N4CCCC4
InChi [?]:
InChI=1/C15H16N4O/c1-20-10-4-5-12-11(8-10)13-14(18-12)15(17-9-16-13)19-6-2-3-7-19/h4-5,8-9,18H,2-3,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,18,19,4,5,17,20,8,14,3,7,6,9,10,12,15,13,11,16,2/E:(2,3)(6,7)/rA:20nCOCCCCCCCCNCNCNNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6s10;d10;s12;d13;d9s14;s12;s16;s17;s18;s16s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H16N4O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.20663 |
Area: | 444.755 |
Solvation: | -2.91225 |
Coulombic: | -36.4011 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 268.314 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.68 |
LogP (Chemaxon): | 3.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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