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Chemical ID: 6680198
Chemical ID:
6680198
Name [?]:
3-(4-benzoylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILES [?]:
c1ccc(cc1)C(=O)c2ccc(cc2)CC(C(=O)O)NC(=O)OCC3c4ccccc4-c5c3cccc5
InChi [?]:
InChI=1/C31H25NO5/c33-29(21-8-2-1-3-9-21)22-16-14-20(15-17-22)18-28(30(34)35)32-31(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,32,36)(H,34,35)
InChi Info:
AuxInfo=1/1/N:1,2,6,29,36,28,35,3,5,30,37,27,34,11,13,10,14,15,24,12,4,9,31,32,26,33,25,16,7,17,21,20,8,18,19,22,23/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(23,24)(25,26)(34,35)/rA:37cCCCCCCCOCCCCCCCCCOONCOOCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;d9s13;s12;s15;s16;d17;s17;s16;s20;d21;s21;s23;s24;s25;s26;d27;s28;d29;d26s30;s31;s25s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H25NO5 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.3498 |
Area: | 754.202 |
Solvation: | -4.50524 |
Coulombic: | -74.2823 |
Bond Count [?]
All: | 41 |
Single: | 26 |
Double: | 15 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 491.534 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.06 |
LogP (Chemaxon): | 6.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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