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Chemical ID: 6203083
Chemical ID:
6203083
Name [?]:
2-(3-chloro-8-ethyl-9-oxo-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-10-yl)acetic acid
SMILES [?]:
CCC1C(=O)N(c2cc(ccc2O1)Cl)CC(=O)O
InChi [?]:
InChI=1/C12H12ClNO4/c1-2-9-12(17)14(6-11(15)16)8-5-7(13)3-4-10(8)18-9/h3-5,9H,2,6H2,1H3,(H,15,16)
InChi Info:
AuxInfo=1/1/N:1,2,10,11,8,15,9,7,3,12,16,4,14,6,17,18,5,13/E:(15,16)/rA:18cCCCCONCCCCCCOClCCOO/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s3s12;s9;s6;s15;d16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12ClNO4 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.59597 |
Area: | 433.556 |
Solvation: | -3.24294 |
Coulombic: | -52.1171 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 269.681 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.68 |
LogP (Chemaxon): | 1.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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