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Chemical ID: 6050070
Chemical ID:
6050070
Name [?]:
4-(4-oxo-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-5-yl)butanoic acid
SMILES [?]:
c1ccc2c(c1)N(C(=O)CO2)CCCC(=O)O
InChi [?]:
InChI=1/C12H13NO4/c14-11-8-17-10-5-2-1-4-9(10)13(11)7-3-6-12(15)16/h1-2,4-5H,3,6-8H2,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,13,6,3,14,12,10,5,4,8,15,7,9,16,17,11/E:(15,16)/rA:17nCCCCCCNCOCOCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s8;s4s10;s7;s12;s13;s14;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H13NO4 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.59301 |
Area: | 414.627 |
Solvation: | -3.77266 |
Coulombic: | -50.297 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 235.236 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 0.69 |
LogP (Chemaxon): | 0.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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