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Chemical ID: 5569476
Chemical ID:
5569476
Name [?]:
1-[3-(2,5-dichlorophenoxy)-2-hydroxy-propyl]aminopropan-2-ol
SMILES [?]:
CC(CNCC(COc1cc(ccc1Cl)Cl)O)O
InChi [?]:
InChI=1/C12H17Cl2NO3/c1-8(16)5-15-6-10(17)7-18-12-4-9(13)2-3-11(12)14/h2-4,8,10,15-17H,5-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,12,13,10,3,5,7,2,11,6,14,9,16,15,4,18,17,8/rA:18cCCCNCCCOCCCCCCClClOO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s11;s6;s2;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H17Cl2NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.32868 |
Area: | 507.142 |
Solvation: | -6.34986 |
Coulombic: | -48.6908 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 294.174 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 4 |
XLogP: | 1.87 |
LogP (Chemaxon): | 2.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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