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Chemical ID: 6719679
Chemical ID:
6719679
Name [?]:
benzo[1,3]dioxol-5-ylmethyl-(3-chloro-4-morpholino-phenyl)-ammonium
SMILES [?]:
c1cc2c(cc1C[NH2+]c3ccc(c(c3)Cl)N4CCOCC4)OCO2
InChi [?]:
InChI=1/C18H19ClN2O3/c19-15-10-14(2-3-16(15)21-5-7-22-8-6-21)20-11-13-1-4-17-18(9-13)24-12-23-17/h1-4,9-10,20H,5-8,11-12H2/p+1
InChi Info:
AuxInfo=1/1/N:1,10,11,2,17,21,18,20,5,14,7,23,6,9,13,12,3,4,15,8,16,19,24,22/E:(5,6)(7,8)/rA:24nCCCCCCCN+CCCCCCClNCCOCCOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s12;s16;s17;s18;s19;s16s20;s4;s22;s3s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20ClN2O3+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -26.623 |
Area: | 548.518 |
Solvation: | -40.336 |
Coulombic: | 9.2977 |
Bond Count [?]
All: | 27 |
Single: | 21 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 347.816 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 3.57 |
LogP (Chemaxon): | 3.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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