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Chemical ID: 4957417
Chemical ID:
4957417
Name [?]:
2-[bis(2-chloroethyl)amino]propanoic acid
SMILES [?]:
CC(C(=O)O)N(CCCl)CCCl
InChi [?]:
InChI=1/C7H13Cl2NO2/c1-6(7(11)12)10(4-2-8)5-3-9/h6H,2-5H2,1H3,(H,11,12)
InChi Info:
AuxInfo=1/1/N:1,8,11,7,10,2,3,9,12,6,4,5/E:(2,3)(4,5)(8,9)(11,12)/rA:12cCCCOONCCClCCCl/rB:s1;s2;d3;s3;s2;s6;s7;s8;s6;s10;s11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C7H13Cl2NO2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.05607 |
Area: | 384.665 |
Solvation: | -2.56055 |
Coulombic: | -32.659 |
Bond Count [?]
All: | 11 |
Single: | 10 |
Double: | 1 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 214.089 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.5 |
LogP (Chemaxon): | -0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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