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Chemical ID: 3979388
Chemical ID:
3979388
Name [?]:
6-(4-cyanophenyl)-3-cyclohexyl-8-[(4-nitrophenyl)methyl]-2,4-dioxo-3,7-diazabicyclo[3.3.0]octane-8-carboxylic acid
SMILES [?]:
c1cc(ccc1CC2(C3C(C(N2)c4ccc(cc4)C#N)C(=O)N(C3=O)C5CCCCC5)C(=O)O)N(=O)=O
InChi [?]:
InChI=1/C27H26N4O6/c28-15-17-6-10-18(11-7-17)23-21-22(25(33)30(24(21)32)19-4-2-1-3-5-19)27(29-23,26(34)35)14-16-8-12-20(13-9-16)31(36)37/h6-13,19,21-23,29H,1-5,14H2,(H,34,35)
InChi Info:
AuxInfo=1/1/N:29,28,30,27,31,15,17,1,5,14,18,2,4,7,19,6,16,13,26,3,10,9,11,21,24,32,8,20,12,23,35,22,25,33,34,36,37/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(34,35)(36,37)/CRV:31.5/rA:37cCCCCCCCCCCCNCCCCCCCNCONCOCCCCCCCOONOO/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s8s11;s11;s13;d14;s15;d16;d13s17;s16;t19;s10;d21;s21;s9s23;d24;s23;s26;s27;s28;s29;s26s30;s8;d32;s32;s3;d35;d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N4O6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 6.29414 |
Area: | 664.65 |
Solvation: | -10.3221 |
Coulombic: | -75.5154 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 502.519 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 10 |
XLogP: | 2.61 |
LogP (Chemaxon): | 0.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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