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Chemical ID: 3965850
Chemical ID:
3965850
Name [?]:
1,3-bis(2-chloroethyl)-1-nitroso-urea
SMILES [?]:
C(CCl)NC(=O)N(CCCl)N=O
InChi [?]:
InChI=1/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
InChi Info:
AuxInfo=1/1/N:2,9,1,8,5,3,10,4,11,7,6,12/rA:12nCCClNCONCCClNO/rB:s1;s2;s1;s4;d5;s5;s7;s8;s9;s7;d11;/rC:;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C5H9Cl2N3O2 |
All Atoms: | 12 |
Heavy Atoms: | 12 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.17696 |
Area: | 397.278 |
Solvation: | -1.75498 |
Coulombic: | -28.7536 |
Bond Count [?]
All: | 11 |
Single: | 9 |
Double: | 2 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 214.049 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.47 |
LogP (Chemaxon): | 1.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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