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Chemical ID: 4123551
Chemical ID:
4123551
Name [?]:
None
SMILES [?]:
Cc1ccc2c(c1)C3C(CCO3)C(N2)c4ccncc4
InChi [?]:
InChI=1/C17H18N2O/c1-11-2-3-15-14(10-11)17-13(6-9-20-17)16(19-15)12-4-7-18-8-5-12/h2-5,7-8,10,13,16-17,19H,6,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,3,4,16,20,10,17,19,11,7,2,15,9,6,5,13,8,18,14,12/E:(4,5)(7,8)/rA:20cCCCCCCCCCCCOCNCCCNCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s8s11;s9;s5s13;s13;s15;d16;s17;d18;d15s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2O |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 7.8737 |
Area: | 441.088 |
Solvation: | -3.1535 |
Coulombic: | -25.3309 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 266.338 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 2.65 |
LogP (Chemaxon): | 2.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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