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Chemical ID: 3981900
Chemical ID:
3981900
Name [?]:
3-(3-nitrophenyl)-2,4-dioxo-8-(4-propoxyphenyl)-6-sec-butyl-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
CCCOc1ccc(cc1)C2C3C(C(=O)N(C3=O)c4cccc(c4)N(=O)=O)C(N2)(C(C)CC)C(=O)O
InChi [?]:
InChI=1/C26H29N3O7/c1-4-13-36-19-11-9-16(10-12-19)22-20-21(26(27-22,25(32)33)15(3)5-2)24(31)28(23(20)30)17-7-6-8-18(14-17)29(34)35/h6-12,14-15,20-22,27H,4-5,13H2,1-3H3,(H,32,33)
InChi Info:
AuxInfo=1/1/N:1,33,31,2,32,21,20,22,7,9,6,10,3,24,30,8,19,23,5,12,13,11,17,14,34,28,29,16,25,18,15,35,36,26,27,4/E:(9,10)(11,12)(32,33)(34,35)/CRV:29.5/rA:36cCCCOCCCCCCCCCCONCOCCCCCCNOOCNCCCCCOO/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;s13;d14;s14;s12s16;d17;s16;s19;d20;s21;d22;d19s23;s23;d25;d25;s13;s11s28;s28;s30;s30;s32;s28;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H29N3O7 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 5 |
ZAP Information [?]
Total: | 7.10105 |
Area: | 702.389 |
Solvation: | -10.4587 |
Coulombic: | -78.8134 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 495.524 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 3.1 |
LogP (Chemaxon): | 1.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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