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Chemical ID: 4611387
Chemical ID:
4611387
Name [?]:
ethyl 2-amino-4-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carboxylate
SMILES [?]:
CCOC(=O)C1=C(OC2=C(C1c3ccc(cc3)Br)C(=O)CC(C2)(C)C)N
InChi [?]:
InChI=1/C20H22BrNO4/c1-4-25-19(24)17-15(11-5-7-12(21)8-6-11)16-13(23)9-20(2,3)10-14(16)26-18(17)22/h5-8,15H,4,9-10,22H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,24,25,2,13,17,14,16,21,23,12,15,19,9,11,10,6,7,4,22,18,26,20,5,3,8/E:(2,3)(5,6)(7,8)/rA:26cCCOCOCCOCCCCCCCCCBrCOCCCCCN/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s6s10;s11;s12;d13;s14;d15;d12s16;s15;s10;d19;s19;s21;s9s22;s22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22BrNO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1622 |
Area: | 536.832 |
Solvation: | -3.25855 |
Coulombic: | -51.2171 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 420.297 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.29 |
LogP (Chemaxon): | 3.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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