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Chemical ID: 3979402
Chemical ID:
3979402
Name [?]:
7-(4-ethylphenyl)-2-(2-hydroxyphenyl)-4-[(4-nitrophenyl)methyl]-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCc1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(Cc4ccc(cc4)N(=O)=O)C(=O)O)c5ccccc5O
InChi [?]:
InChI=1/C28H25N3O7/c1-2-16-7-11-18(12-8-16)30-25(33)22-23(26(30)34)28(27(35)36,15-17-9-13-19(14-10-17)31(37)38)29-24(22)20-5-3-4-6-21(20)32/h3-14,22-24,29,32H,2,15H2,1H3,(H,35,36)
InChi Info:
AuxInfo=1/1/N:1,2,34,35,33,36,4,8,21,25,5,7,22,24,19,3,20,6,23,32,37,12,16,13,10,17,29,15,14,9,26,38,11,18,30,31,27,28/E:(7,8)(9,10)(11,12)(13,14)(35,36)(37,38)/CRV:31.5/rA:38cCCCCCCCCNCOCCNCCCOCCCCCCCNOOCOOCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;s19;s20;d21;s22;d23;d20s24;s23;d26;d26;s15;d29;s29;s13;s32;d33;s34;d35;d32s36;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H25N3O7 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 6.38482 |
Area: | 701.102 |
Solvation: | -11.1427 |
Coulombic: | -87.3738 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 515.514 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 10 |
XLogP: | 3.12 |
LogP (Chemaxon): | 1.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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