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Chemical ID: 3930845
Chemical ID:
3930845
Name [?]:
None
SMILES [?]:
c1c2cc3c(cc2nc(c1C#N)N4CCCCC4)OCO3
InChi [?]:
InChI=1/C16H15N3O2/c17-9-12-6-11-7-14-15(21-10-20-14)8-13(11)18-16(12)19-4-2-1-3-5-19/h6-8H,1-5,10H2
InChi Info:
AuxInfo=1/0/N:16,15,17,14,18,1,3,6,11,20,2,10,7,4,5,9,12,8,13,21,19/E:(2,3)(4,5)/rA:21nCCCCCCCNCCCNNCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;d1s9;s10;t11;s9;s13;s14;s15;s16;s13s17;s5;s19;s4s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N3O2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.11468 |
Area: | 453.489 |
Solvation: | -3.22256 |
Coulombic: | -31.5277 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 281.309 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.41 |
LogP (Chemaxon): | 3.32 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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