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Chemical ID: 5615401
Chemical ID:
5615401
Name [?]:
2-[2-(3-bromophenoxy)ethyl]-2,4-diazaspiro[4.4]nonane-1,3-dione
SMILES [?]:
c1cc(cc(c1)Br)OCCN2C(=O)C3(CCCC3)NC2=O
InChi [?]:
InChI=1/C15H17BrN2O3/c16-11-4-3-5-12(10-11)21-9-8-18-13(19)15(17-14(18)20)6-1-2-7-15/h3-5,10H,1-2,6-9H2,(H,17,20)
InChi Info:
AuxInfo=1/1/N:16,17,1,6,2,15,18,10,9,4,5,3,12,20,14,7,19,11,13,21,8/E:(1,2)(6,7)/rA:21nCCCCCCBrOCCNCOCCCCCNCO/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;d12;s12;s14;s15;s16;s14s17;s14;s11s19;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H17BrN2O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.86693 |
Area: | 490.92 |
Solvation: | -3.40606 |
Coulombic: | -47.8785 |
Bond Count [?]
All: | 23 |
Single: | 18 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 353.211 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.36 |
LogP (Chemaxon): | 2.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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