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Chemical ID: 4183352
Chemical ID:
4183352
Name [?]:
2-benzo[1,3]dioxol-5-yl-N-(benzo[1,3]dioxol-5-ylmethyl)ethanamine
SMILES [?]:
c1cc2c(cc1CCNCc3ccc4c(c3)OCO4)OCO2
InChi [?]:
InChI=1/C17H17NO4/c1-3-14-16(21-10-19-14)7-12(1)5-6-18-9-13-2-4-15-17(8-13)22-11-20-15/h1-4,7-8,18H,5-6,9-11H2
InChi Info:
AuxInfo=1/0/N:1,12,2,13,7,8,5,16,10,21,18,6,11,3,14,4,15,9,22,19,20,17/rA:22nCCCCCCCCNCCCCCCCOCOOCO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s4;s20;s3s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17NO4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.26574 |
Area: | 510.435 |
Solvation: | -4.49512 |
Coulombic: | -42.393 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 299.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.92 |
LogP (Chemaxon): | 2.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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