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Chemical ID: 5709523
Chemical ID:
5709523
Name [?]:
None
SMILES [?]:
COc1ccccc1C2c3c(c4ccccc4[nH]3)CC[NH2+]2
InChi [?]:
InChI=1/C18H18N2O/c1-21-16-9-5-3-7-14(16)17-18-13(10-11-19-17)12-6-2-4-8-15(12)20-18/h2-9,17,19-20H,10-11H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,14,6,15,5,13,7,16,4,19,20,12,11,8,17,3,9,10,21,18,2/rA:21cCOCCCCCCCCCCCCCCCNCCN+/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N2O+ |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -22.0914 |
Area: | 452.407 |
Solvation: | -33.4016 |
Coulombic: | 14.9743 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 279.356 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 2 |
XLogP: | 2.95 |
LogP (Chemaxon): | 3.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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