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Chemical ID: 6485544
Chemical ID:
6485544
Name [?]:
2-[1-(allylcarbamoylmethyl)cyclopentyl]acetic acid
SMILES [?]:
C=CCNC(=O)CC1(CCCC1)CC(=O)O
InChi [?]:
InChI=1/C12H19NO3/c1-2-7-13-10(14)8-12(9-11(15)16)5-3-4-6-12/h2H,1,3-9H2,(H,13,14)(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,10,11,9,12,3,7,13,5,14,8,4,6,15,16/E:(3,4)(5,6)(15,16)/rA:16nCCCNCOCCCCCCCCOO/rB:d1;s2;s3;s4;d5;s5;s7;s8;s9;s10;s8s11;s8;s13;d14;s14;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H19NO3 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.2407 |
Area: | 417.081 |
Solvation: | -2.18632 |
Coulombic: | -48.2808 |
Bond Count [?]
All: | 16 |
Single: | 13 |
Double: | 3 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 225.284 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 1.97 |
LogP (Chemaxon): | 1.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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