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Chemical ID: 5108692
Chemical ID:
5108692
Name [?]:
2-amino-4-(2-benzyloxy-5-bromo-phenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2C3C(=C(OC4=C3C(=O)CCC4)N)C#N)Br
InChi [?]:
InChI=1/C23H19BrN2O3/c24-15-9-10-19(28-13-14-5-2-1-3-6-14)16(11-15)21-17(12-25)23(26)29-20-8-4-7-18(27)22(20)21/h1-3,5-6,9-11,21H,4,7-8,13,26H2
InChi Info:
AuxInfo=1/0/N:1,2,6,24,3,5,23,25,11,10,13,27,7,4,12,14,16,21,9,19,15,20,17,29,28,26,22,8,18/E:(2,3)(5,6)/rA:29cCCCCCCCOCCCCCCCCCOCCCOCCCNCNBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;d16;s17;s18;s15d19;s20;d21;s21;s23;s19s24;s17;s16;t27;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H19BrN2O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.6974 |
Area: | 601.614 |
Solvation: | -4.34297 |
Coulombic: | -42.8554 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 451.313 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.16 |
LogP (Chemaxon): | 3.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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