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Chemical ID: 7086868
Chemical ID:
7086868
Name [?]:
1-(9H-fluoren-9-ylmethoxycarbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILES [?]:
c1ccc2c(c1)-c3ccccc3C2COC(=O)N4C5CCCCC5CC4C(=O)O
InChi [?]:
InChI=1/C24H25NO4/c26-23(27)22-13-15-7-1-6-12-21(15)25(22)24(28)29-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h2-5,8-11,15,20-22H,1,6-7,12-14H2,(H,26,27)
InChi Info:
AuxInfo=1/1/N:22,1,9,2,10,21,23,6,8,3,11,20,25,14,24,5,7,4,12,13,19,26,27,16,18,28,29,17,15/E:(2,3)(4,5)(8,9)(10,11)(16,17)(18,19)(26,27)/rA:29cCCCCCCCCCCCCCCOCONCCCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;d8;s9;d10;d7s11;s4s12;s13;s14;s15;d16;s16;s18;s19;s20;s21;s22;s19s23;s24;s18s25;s26;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25NO4 |
All Atoms: | 54 |
Heavy Atoms: | 29 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.6524 |
Area: | 547.76 |
Solvation: | -3.04157 |
Coulombic: | -59.1671 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 391.46 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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