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Chemical ID: 7966927

c1cc(ccc1c2ccc3c(c(oc3n2)C(=O)c4ccc(cc4)Cl)N)Cl

Chemical ID:

7966927

Name [?]:

[9-amino-4-(4-chlorophenyl)-7-oxa-5-azabicyclo[4.3.0]nona-2,4,8,10-tetraen-8-yl]-(4-chlorophenyl)-methanone

SMILES [?]:

c1cc(ccc1c2ccc3c(c(oc3n2)C(=O)c4ccc(cc4)Cl)N)Cl

InChi [?]:

InChI=1/C20H12Cl2N2O2/c21-13-5-1-11(2-6-13)16-10-9-15-17(23)19(26-20(15)24-16)18(25)12-3-7-14(22)8-4-12/h1-10H,23H2

InChi Info:

AuxInfo=1/0/N:1,5,19,23,2,4,20,22,9,8,6,18,3,21,10,7,11,16,12,14,26,24,25,15,17,13/E:(1,2)(3,4)(5,6)(7,8)/rA:26nCCCCCCCCCCCCOCNCOCCCCCCClNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;s10;d11;s12;d10s13;d7s14;s12;d16;s16;s18;d19;s20;d21;d18s22;s21;s11;s3;/rC:-.0311,1.3968,-.153;1.154,2.1022,-.1862;2.3634,1.4282,-.2071;2.3903,.0438,-.1949;1.211,-.6712,-.1617;-.0096,.0026,-.1401;-1.2797,-.7604,-.1039;-2.4934,-.0678,-.0883;-3.6675,-.7723,-.0549;-3.601,-2.1691,-.0377;-4.6034,-3.238,-.0025;-3.8864,-4.422,-.0012;-2.5636,-4.1413,-.0322;-2.3481,-2.8111,-.0548;-1.2405,-2.0847,-.0925;-4.4473,-5.7183,.0285;-5.6514,-5.8585,.153;-3.573,-6.9053,-.0917;-2.185,-6.7556,-.0976;-1.375,-7.866,-.21;-1.936,-9.1279,-.3169;-3.3125,-9.2826,-.312;-4.1325,-8.1802,-.194;-.91,-10.5211,-.458;-5.9791,-3.0936,.0243;3.851,2.3219,-.2494;

Chemical Details

Atom Count

Formula:	C₇H₇NO₃
All Atoms:	38
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4919
Area:	586.822
Solvation:	-2.17864
Coulombic:	-44.3086

Bond Count [?]

All:	41
Single:	30
Double:	11
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	383.227
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	6.32
LogP (Chemaxon):	5.72

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value