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Chemical ID: 4569616
Chemical ID:
4569616
Name [?]:
(3,4-dimethyl-2-oxo-chromen-7-yl) 2-benzyloxycarbonylamino-3-(1H-indol-3-yl)propanoate
SMILES [?]:
Cc1c(c(=O)oc2c1ccc(c2)OC(=O)C(Cc3c[nH]c4c3cccc4)NC(=O)OCc5ccccc5)C
InChi [?]:
InChI=1/C30H26N2O6/c1-18-19(2)28(33)38-27-15-22(12-13-23(18)27)37-29(34)26(14-21-16-31-25-11-7-6-10-24(21)25)32-30(35)36-17-20-8-4-3-5-9-20/h3-13,15-16,26,31H,14,17H2,1-2H3,(H,32,35)
InChi Info:
AuxInfo=1/1/N:1,38,35,34,36,24,25,33,37,23,26,10,9,17,12,19,31,2,3,32,18,11,8,22,21,16,7,4,14,28,20,27,5,15,29,30,13,6/E:(4,5)(8,9)/rA:38cCCCCOOCCCCCCOCOCCCCNCCCCCCNCOOCCCCCCCC/rB:s1;d2;s3;d4;s4;s6;s2s7;d8;s9;d10;d7s11;s11;s13;d14;s14;s16;s17;d18;s19;s20;s18s21;d22;s23;d24;d21s25;s16;s27;d28;s28;s30;s31;s32;d33;s34;d35;d32s36;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H26N2O6 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.5242 |
Area: | 728.895 |
Solvation: | -4.69815 |
Coulombic: | -83.917 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 510.537 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 5.15 |
LogP (Chemaxon): | 6.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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