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Chemical ID: 5033946
Chemical ID:
5033946
Name [?]:
1-[4-[2-hydroxy-3-(2-methylaziridin-1-yl)-propoxy]butoxy]-3-(2-methylaziridin-1-yl)-propan-2-ol
SMILES [?]:
CC1CN1CC(COCCCCOCC(CN2CC2C)O)O
InChi [?]:
InChI=1/C16H32N2O4/c1-13-7-17(13)9-15(19)11-21-5-3-4-6-22-12-16(20)10-18-8-14(18)2/h13-16,19-20H,3-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,20,10,11,9,12,3,18,5,16,7,14,2,19,6,15,4,17,22,21,8,13/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/rA:22cCCCNCCCOCCCCOCCCNCCCOO/rB:s1;s2;s2s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17s18;s19;s15;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H32N2O4 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 6 |
ZAP Information [?]
Total: | 5.91494 |
Area: | 607.101 |
Solvation: | -9.26258 |
Coulombic: | -56.0379 |
Bond Count [?]
All: | 23 |
Single: | 23 |
Double: | 0 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 316.436 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | -0.59 |
LogP (Chemaxon): | 0.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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