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Chemical ID: 4553991
Chemical ID:
4553991
Name [?]:
[3-(4-chlorophenoxy)-2-methyl-4-oxo-chromen-7-yl] 2-benzyloxycarbonylamino-3-methyl-butanoate
SMILES [?]:
Cc1c(c(=O)c2ccc(cc2o1)OC(=O)C(C(C)C)NC(=O)OCc3ccccc3)Oc4ccc(cc4)Cl
InChi [?]:
InChI=1/C29H26ClNO7/c1-17(2)25(31-29(34)35-16-19-7-5-4-6-8-19)28(33)38-22-13-14-23-24(15-22)36-18(3)27(26(23)32)37-21-11-9-20(30)10-12-21/h4-15,17,25H,16H2,1-3H3,(H,31,34)
InChi Info:
AuxInfo=1/1/N:18,19,1,28,27,29,26,30,34,36,33,37,8,7,10,24,17,2,25,35,32,9,6,11,16,4,3,14,21,38,20,5,15,22,23,12,31,13/E:(1,2)(5,6)(7,8)(9,10)(11,12)/rA:38cCCCCOCCCCCCOOCOCCCCNCOOCCCCCCCOCCCCCCCl/rB:s1;d2;s3;d4;s4;s6;d7;s8;d9;d6s10;s2s11;s9;s13;d14;s14;s16;s17;s17;s16;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s3;s31;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H26ClNO7 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.3573 |
Area: | 793.718 |
Solvation: | -4.48563 |
Coulombic: | -80.0434 |
Bond Count [?]
All: | 41 |
Single: | 28 |
Double: | 13 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 535.972 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 6.36 |
LogP (Chemaxon): | 6.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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