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Chemical ID: 5695480
Chemical ID:
5695480
Name [?]:
None
SMILES [?]:
C[NH+]1CCc2cccc-3c2C1Cc4c3c(c(cc4)O)O
InChi [?]:
InChI=1/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,7,6,8,18,17,4,3,12,5,13,9,11,16,10,14,15,2,19,20/rA:20cCN+CCCCCCCCCCCCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s2s10;s11;s12;s9s13;d14;s15;d16;d13s17;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18NO2+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -23.0864 |
Area: | 409.008 |
Solvation: | -33.3116 |
Coulombic: | -2.61338 |
Bond Count [?]
All: | 23 |
Single: | 17 |
Double: | 6 |
Rotors: | 0 |
Chiral: | 0 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 268.33 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 3 |
XLogP: | 3.12 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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