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Chemical ID: 7245263
Chemical ID:
7245263
Name [?]:
2-(2,9-dimethyl-5-oxo-7-pyrrol-1-yl-8-oxa-3,4-diazabicyclo[4.3.0]nona-2,6,9-trien-4-yl)acetic acid
SMILES [?]:
Cc1c2c(oc(c2c(=O)n(n1)CC(=O)O)n3cccc3)C
InChi [?]:
InChI=1/C14H13N3O4/c1-8-11-9(2)21-14(16-5-3-4-6-16)12(11)13(20)17(15-8)7-10(18)19/h3-6H,7H2,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,21,18,19,17,20,12,2,4,13,3,7,8,6,11,16,10,14,15,9,5/E:(3,4)(5,6)(18,19)/rA:21nCCCCOCCCONNCCOONCCCCC/rB:s1;s2;d3;s4;s5;s3d6;s7;d8;s8;d2s10;s10;s12;d13;s13;s6;s16;d17;s18;s16d19;s4;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N3O4 |
All Atoms: | 34 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.39829 |
Area: | 458.343 |
Solvation: | -4.06029 |
Coulombic: | -52.9932 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 287.271 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.31 |
LogP (Chemaxon): | 0.33 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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