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Chemical ID: 4299489
Chemical ID:
4299489
Name [?]:
6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)hexanoic acid
SMILES [?]:
C1CCC2C(C1)C(=O)N(C2=O)CCCCCC(=O)O
InChi [?]:
InChI=1/C14H21NO4/c16-12(17)8-2-1-5-9-15-13(18)10-6-3-4-7-11(10)14(15)19/h10-11H,1-9H2,(H,16,17)
InChi Info:
AuxInfo=1/1/N:14,15,1,2,13,6,3,16,12,5,4,17,7,10,9,18,19,8,11/E:(3,4)(6,7)(10,11)(13,14)(16,17)(18,19)/rA:19cCCCCCCCONCOCCCCCCOO/rB:s1;s2;s3;s4;s1s5;s5;d7;s7;s4s9;d10;s9;s12;s13;s14;s15;s16;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H21NO4 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.19607 |
Area: | 472.167 |
Solvation: | -3.60811 |
Coulombic: | -49.8045 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 267.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.17 |
LogP (Chemaxon): | 1.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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