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Chemical ID: 5776288
Chemical ID:
5776288
Name [?]:
None
SMILES [?]:
c1cc(oc1)C(CC(=O)O)N2C(=O)C3C4CCC(C4)C3C2=O
InChi [?]:
InChI=1/C16H17NO5/c18-12(19)7-10(11-2-1-5-22-11)17-15(20)13-8-3-4-9(6-8)14(13)16(17)21/h1-2,5,8-10,13-14H,3-4,6-7H2,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,16,17,5,19,7,15,18,6,3,8,14,20,12,21,11,9,10,13,22,4/E:(3,4)(8,9)(13,14)(15,16)(18,19)(20,21)/rA:22cCCCOCCCCOONCOCCCCCCCCO/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s6;s11;d12;s12;s14;s15;s16;s17;s15s18;s14s18;s11s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17NO5 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 6.11637 |
Area: | 436.378 |
Solvation: | -4.79307 |
Coulombic: | -54.5882 |
Bond Count [?]
All: | 25 |
Single: | 20 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 303.31 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.71 |
LogP (Chemaxon): | 0.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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