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Chemical ID: 7210367
Chemical ID:
7210367
Name [?]:
2-(4-bromo-5-methyl-pyrazol-1-yl)-1-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)propan-1-one
SMILES [?]:
Cc1c(cnn1C(C)C(=O)N2CCC3(CC2)OCCO3)Br
InChi [?]:
InChI=1/C14H20BrN3O3/c1-10-12(15)9-16-18(10)11(2)13(19)17-5-3-14(4-6-17)20-7-8-21-14/h9,11H,3-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,8,13,15,12,16,18,19,4,2,7,3,9,14,21,5,11,6,10,17,20/E:(3,4)(5,6)(7,8)(20,21)/rA:21cCCCCNNCCCONCCCCCOCCOBr/rB:s1;d2;s3;d4;s2s5;s6;s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;s18;s14s19;s3;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20BrN3O3 |
All Atoms: | 41 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.17456 |
Area: | 486.894 |
Solvation: | -4.99781 |
Coulombic: | -35.973 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 358.231 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 1.47 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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