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Chemical ID: 3977724
Chemical ID:
3977724
Name [?]:
7-but-3-ynyl-4-(hydroxymethyl)-6,8-dioxo-2-(4-phenylphenyl)-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
C#CCCN1C(=O)C2C(NC(C2C1=O)(CO)C(=O)O)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C24H22N2O5/c1-2-3-13-26-21(28)18-19(22(26)29)24(14-27,23(30)31)25-20(18)17-11-9-16(10-12-17)15-7-5-4-6-8-15/h1,4-12,18-20,25,27H,3,13-14H2,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,2,3,29,28,30,27,31,22,24,21,25,4,15,26,23,20,8,12,9,6,13,17,11,10,5,16,7,14,18,19/E:(5,6)(7,8)(9,10)(11,12)(30,31)/rA:31cCCCCNCOCCNCCCOCOCOOCCCCCCCCCCCC/rB:t1;s2;s3;s4;s5;d6;s6;s8;s9;s10;s8s11;s5s12;d13;s11;s15;s11;d17;s17;s9;s20;d21;s22;d23;d20s24;s23;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22N2O5 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.41895 |
Area: | 631.019 |
Solvation: | -6.35653 |
Coulombic: | -78.3925 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 418.442 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 7 |
XLogP: | 0.96 |
LogP (Chemaxon): | -0.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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