Chemical ID: 5108692

c1ccc(cc1)COc2ccc(cc2C3C(=C(OC4=C3C(=O)CCC4)N)C#N)Br
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

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Descriptor Annotations

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