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Chemical ID: 3980175
Chemical ID:
3980175
Name [?]:
6-(hydroxymethyl)-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)(CO)C(=O)O)O
InChi [?]:
InChI=1/C20H17N3O8/c24-9-20(19(28)29)15-14(16(21-20)12-6-1-2-7-13(12)25)17(26)22(18(15)27)10-4-3-5-11(8-10)23(30)31/h1-8,14-16,21,24-25H,9H2,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,6,3,20,26,15,19,5,4,8,9,7,13,10,28,24,25,12,21,27,31,14,11,29,30,22,23/E:(28,29)(30,31)/CRV:23.5/rA:31cCCCCCCCCCCONCOCCCCCCNOOCNCOCOOO/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;s24;d28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17N3O8 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 2.03782 |
Area: | 582.952 |
Solvation: | -12.536 |
Coulombic: | -100.025 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.364 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 11 |
XLogP: | -0.36 |
LogP (Chemaxon): | -1.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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