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Chemical ID: 6420931
Chemical ID:
6420931
Name [?]:
1-(2,3-dimethylaziridin-1-yl)-3-(2-nitroimidazol-1-yl)-propan-2-ol
SMILES [?]:
CC1C(N1CC(Cn2ccnc2[N+](=O)[O-])O)C
InChi [?]:
InChI=1/C10H16N4O3/c1-7-8(2)13(7)6-9(15)5-12-4-3-11-10(12)14(16)17/h3-4,7-9,15H,5-6H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,17,10,9,7,5,2,3,6,12,11,8,4,13,16,14,15/E:(1,2)(7,8)(16,17)/CRV:14.5/rA:17cCCCNCCCNCCNCN+OO-OC/rB:s1;s2;s2s3;s4;s5;s6;s7;s8;d9;s10;s8d11;s12;d13;s13;s6;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H16N4O3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 3.40445 |
Area: | 422.58 |
Solvation: | -7.16003 |
Coulombic: | -52.4984 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 240.259 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.1 |
LogP (Chemaxon): | 1.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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