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Chemical ID: 6050073
Chemical ID:
6050073
Name [?]:
5-[(4-oxo-8-tert-butyl-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)methyl]furan-2-carboxylic acid
SMILES [?]:
CC(C)(C)c1ccc2c(c1)N(C(=O)CO2)Cc3ccc(o3)C(=O)O
InChi [?]:
InChI=1/C18H19NO5/c1-18(2,3)11-4-6-14-13(8-11)19(16(20)10-23-14)9-12-5-7-15(24-12)17(21)22/h4-8H,9-10H2,1-3H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,18,7,19,10,16,14,5,17,9,8,20,12,22,2,11,13,23,24,15,21/E:(1,2,3)(21,22)/rA:24nCCCCCCCCCCNCOCOCCCCCOCOO/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s8s14;s11;s16;d17;s18;d19;s17s20;s20;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19NO5 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.90639 |
Area: | 512.721 |
Solvation: | -3.91163 |
Coulombic: | -61.7126 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 329.347 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.65 |
LogP (Chemaxon): | 2.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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