Chemical ID: 6179802

c1ccc(cc1)C2=NC(=NC3C2C=C(C=C3)Br)Nc4cccc(c4)C(=O)O
Chemical ID:
6179802
Name [?]:
3-[(6-bromo-4-phenyl-4a,8a-dihydroquinazolin-2-yl)amino]benzoic acid
SMILES [?]:
c1ccc(cc1)C2=NC(=NC3C2C=C(C=C3)Br)Nc4cccc(c4)C(=O)O
InChi [?]:
InChI=1/C21H16BrN3O2/c22-15-9-10-18-17(12-15)19(13-5-2-1-3-6-13)25-21(24-18)23-16-8-4-7-14(11-16)20(26)27/h1-12,17-18H,(H,23,24)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,21,3,5,22,20,15,16,24,13,4,23,14,19,12,11,7,25,9,17,18,10,8,26,27/E:(2,3)(5,6)(26,27)/rA:27cCCCCCCCNCNCCCCCCBrNCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;d9;s10;s7s11;s12;d13;s14;s11d15;s14;s9;s18;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H16BrN3O2
All Atoms:27
Heavy Atoms:27
Chiral Atoms:2
ZAP Information [?]
Total:11.6911
Area:572.051
Solvation:-2.6102
Coulombic:-54.6291
Bond Count [?]
All:30
Single:19
Double:11
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:422.275
H-Bond Donors:2
H-Bond Acceptors:5
XLogP:3.44
LogP (Chemaxon):4.35

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