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Chemical ID: 3981738
Chemical ID:
3981738
Name [?]:
6-(carboxymethyl)-8-(2-hydroxyphenyl)-3-(3-nitrophenyl)-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
c1ccc(c(c1)C2C3C(C(=O)N(C3=O)c4cccc(c4)N(=O)=O)C(N2)(CC(=O)O)C(=O)O)O
InChi [?]:
InChI=1/C21H17N3O9/c25-13-7-2-1-6-12(13)17-15-16(21(22-17,20(30)31)9-14(26)27)19(29)23(18(15)28)10-4-3-5-11(8-10)24(32)33/h1-8,15-17,22,25H,9H2,(H,26,27)(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,6,3,20,26,15,19,5,4,27,8,9,7,13,10,30,24,25,12,21,33,28,29,14,11,31,32,22,23/E:(26,27)(30,31)(32,33)/CRV:24.5/rA:33cCCCCCCCCCCONCOCCCCCCNOOCNCCOOCOOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s10;s8s12;d13;s12;s15;d16;s17;d18;d15s19;s19;d21;d21;s9;s7s24;s24;s26;d27;s27;s24;d30;s30;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17N3O9 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 2.47139 |
Area: | 607.726 |
Solvation: | -12.7218 |
Coulombic: | -107.314 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 455.375 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 12 |
XLogP: | -0.11 |
LogP (Chemaxon): | -1.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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