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Chemical ID: 6457032
Chemical ID:
6457032
Name [?]:
methyl 2-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxy-phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILES [?]:
CC1(CC2=C(C(C(=C(O2)N)C(=O)OC)c3ccc(c(c3)COc4cccc(c4)Br)OC)C(=O)C1)C
InChi [?]:
InChI=1/C27H28BrNO6/c1-27(2)12-19(30)23-21(13-27)35-25(29)24(26(31)33-4)22(23)15-8-9-20(32-3)16(10-15)14-34-18-7-5-6-17(28)11-18/h5-11,22H,12-14,29H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,35,31,14,25,26,24,16,17,20,28,34,3,21,15,19,27,23,32,18,4,6,5,7,8,11,2,29,10,33,12,30,13,22,9/E:(1,2)/rA:35cCCCCCCCCONCOOCCCCCCCCOCCCCCCBrOCCOCC/rB:s1;s2;s3;d4;s5;s6;d7;s4s8;s8;s7;d11;s11;s13;s6;s15;d16;s17;d18;d15s19;s19;s21;s22;s23;d24;s25;d26;d23s27;s27;s18;s30;s5;d32;s2s32;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H28BrNO6 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9178 |
Area: | 701.666 |
Solvation: | -5.62389 |
Coulombic: | -66.3974 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 542.418 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 5.4 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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