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Chemical ID: 3981961
Chemical ID:
3981961
Name [?]:
6-(2-hydroxy-3-methoxy-phenyl)-3-(3-nitrophenyl)-2,4-dioxo-8-sec-butyl-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
CCC(C)C1(C2C(C(N1)c3cccc(c3O)OC)C(=O)N(C2=O)c4cccc(c4)N(=O)=O)C(=O)O
InChi [?]:
InChI=1/C24H25N3O8/c1-4-12(2)24(23(31)32)18-17(19(25-24)15-9-6-10-16(35-3)20(15)28)21(29)26(22(18)30)13-7-5-8-14(11-13)27(33)34/h5-12,17-19,25,28H,4H2,1-3H3,(H,31,32)
InChi Info:
AuxInfo=1/1/N:1,4,18,2,26,12,25,27,11,13,29,3,24,28,10,14,7,6,8,15,19,22,33,5,9,21,30,16,20,23,34,35,31,32,17/E:(31,32)(33,34)/CRV:27.5/rA:35cCCCCCCCCNCCCCCCOOCCONCOCCCCCCNOOCOO/rB:s1;s2;s3;s3;s5;s6;s7;s5s8;s8;s10;d11;s12;d13;d10s14;s15;s14;s17;s7;d19;s19;s6s21;d22;s21;s24;d25;s26;d27;d24s28;s28;d30;d30;s5;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25N3O8 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 4.00703 |
Area: | 627.566 |
Solvation: | -11.6821 |
Coulombic: | -93.8693 |
Bond Count [?]
All: | 38 |
Single: | 27 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 483.471 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 11 |
XLogP: | 1.92 |
LogP (Chemaxon): | 0.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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