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Chemical ID: 6919886
Chemical ID:
6919886
Name [?]:
5-[bis(2-chloroethyl)amino]-1H-pyrimidine-2,4-dione
SMILES [?]:
c1c(c(=O)[nH]c(=O)[nH]1)N(CCCl)CCCl
InChi [?]:
InChI=1/C8H11Cl2N3O2/c9-1-3-13(4-2-10)6-5-11-8(15)12-7(6)14/h5H,1-4H2,(H2,11,12,14,15)
InChi Info:
AuxInfo=1/1/N:11,14,10,13,1,2,3,6,12,15,8,5,9,4,7/E:(1,2)(3,4)(9,10)/rA:15nCCCONCONNCCClCCCl/rB:d1;s2;d3;s3;s5;d6;s1s6;s2;s9;s10;s11;s9;s13;s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C8H11Cl2N3O2 |
All Atoms: | 26 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.03977 |
Area: | 422.471 |
Solvation: | -2.522 |
Coulombic: | -51.0381 |
Bond Count [?]
All: | 15 |
Single: | 12 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 252.097 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.19 |
LogP (Chemaxon): | 1.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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