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Chemical ID: 4172618
Chemical ID:
4172618
Name [?]:
benzyl 1-(2-hydroxy-1,1-dimethyl-ethyl)aziridine-2-carboxylate
SMILES [?]:
CC(C)(CO)N1CC1C(=O)OCc2ccccc2
InChi [?]:
InChI=1/C14H19NO3/c1-14(2,10-16)15-8-12(15)13(17)18-9-11-6-4-3-5-7-11/h3-7,12,16H,8-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,16,15,17,14,18,7,12,4,13,8,9,2,6,5,10,11/E:(1,2)(4,5)(6,7)/rA:18cCCCCONCCCOOCCCCCCC/rB:s1;s2;s2;s4;s2;s6;s6s7;s8;d9;s9;s11;s12;s13;d14;s15;d16;d13s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19NO3 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.69506 |
Area: | 433.923 |
Solvation: | -3.15301 |
Coulombic: | -42.7512 |
Bond Count [?]
All: | 19 |
Single: | 15 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 249.306 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.54 |
LogP (Chemaxon): | 1.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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