Chemical ID: 7967240

c1ccc(cc1)c2c3c(n(n2)c4ccc(cc4)Cl)N=C(CC3)c5ccc(cc5)F
Chemical ID:
7967240
Name [?]:
7-(4-chlorophenyl)-4-(4-fluorophenyl)-9-phenyl-5,7,8-triazabicyclo[4.3.0]nona-4,8,10-triene
SMILES [?]:
c1ccc(cc1)c2c3c(n(n2)c4ccc(cc4)Cl)N=C(CC3)c5ccc(cc5)F
InChi [?]:
InChI=1/C24H17ClFN3/c25-18-8-12-20(13-9-18)29-24-21(23(28-29)17-4-2-1-3-5-17)14-15-22(27-24)16-6-10-19(26)11-7-16/h1-13H,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,24,28,14,16,25,27,13,17,22,21,23,4,15,26,12,8,20,7,9,18,29,19,11,10/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCCNNCCCCCCClNCCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;s12;d13;s14;d15;d12s16;s15;s9;d19;s20;s8s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:-.0167,1.379,.0096;1.1687,2.0919,.0021;2.3774,1.4258,-.0134;2.4021,.0327,-.0211;1.2051,-.6804,-.013;.0021,-.0041,.002;3.6988,-.689,-.0383;3.9675,-1.8985,.5944;5.2885,-2.2335,.33;5.8082,-1.2441,-.4388;4.7964,-.2963,-.6623;7.1189,-1.1817,-.9272;8.1698,-1.6739,-.1641;9.4616,-1.6115,-.6483;9.7094,-1.0591,-1.8929;8.6641,-.5675,-2.6551;7.3698,-.6327,-2.1781;11.3345,-.9822,-2.4986;5.8428,-3.3797,.8055;5.0659,-4.304,1.2969;3.5673,-4.2224,1.2788;3.0818,-2.7768,1.4417;5.6913,-5.4904,1.9012;4.8951,-6.5091,2.4353;5.4874,-7.6178,3;6.8693,-7.7251,3.0394;7.6643,-6.7188,2.5121;7.0848,-5.6076,1.939;7.4437,-8.8148,3.5944;

Chemical Details

Atom Count
Formula:C13H19NO
All Atoms:46
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.0592
Area:603.87
Solvation:-3.03758
Coulombic:-18.2417
Bond Count [?]
All:50
Single:38
Double:12
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:401.863
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:6.07
LogP (Chemaxon):6.72

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