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Chemical ID: 3977726
Chemical ID:
3977726
Name [?]:
6-(hydroxymethyl)-3-(1-naphthylmethyl)-2,4-dioxo-8-(4-phenylphenyl)-3,7-diazabicyclo[3.3.0]octane-6-carboxylic acid
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)C3C4C(C(=O)N(C4=O)Cc5cccc6c5cccc6)C(N3)(CO)C(=O)O
InChi [?]:
InChI=1/C31H26N2O5/c34-18-31(30(37)38)26-25(27(32-31)22-15-13-20(14-16-22)19-7-2-1-3-8-19)28(35)33(29(26)36)17-23-11-6-10-21-9-4-5-12-24(21)23/h1-16,25-27,32,34H,17-18H2,(H,37,38)
InChi Info:
AuxInfo=1/1/N:1,2,6,30,29,24,3,5,31,25,23,28,8,12,9,11,21,34,4,7,26,10,22,27,14,15,13,19,16,36,32,33,18,35,20,17,37,38/E:(2,3)(7,8)(13,14)(15,16)(37,38)/rA:38cCCCCCCCCCCCCCCCCONCOCCCCCCCCCCCCNCOCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;s13;s14;s15;d16;s16;s14s18;d19;s18;s21;s22;d23;s24;d25;d22s26;s27;d28;s29;s26d30;s15;s13s32;s32;s34;s32;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H26N2O5 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 11.0635 |
Area: | 720.385 |
Solvation: | -6.9461 |
Coulombic: | -77.7975 |
Bond Count [?]
All: | 43 |
Single: | 29 |
Double: | 14 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 506.549 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 3.51 |
LogP (Chemaxon): | 1.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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