Chemical ID: 6719679

c1cc2c(cc1C[NH2+]c3ccc(c(c3)Cl)N4CCOCC4)OCO2
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

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Descriptor Annotations

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