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Chemical ID: 5168617
Chemical ID:
5168617
Name [?]:
3-aziridin-1-yl-N-phenethyl-propanamide
SMILES [?]:
c1ccc(cc1)CCNC(=O)CCN2CC2
InChi [?]:
InChI=1/C13H18N2O/c16-13(7-9-15-10-11-15)14-8-6-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,14,16)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,7,12,8,13,15,16,4,10,9,14,11/E:(2,3)(4,5)(10,11)/rA:16nCCCCCCCCNCOCCNCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s10;s12;s13;s14;s14s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N2O |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.729 |
Area: | 441.917 |
Solvation: | -2.31891 |
Coulombic: | -26.4278 |
Bond Count [?]
All: | 17 |
Single: | 13 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 218.295 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.05 |
LogP (Chemaxon): | 1.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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