Chemical ID: 7964047

COc1c2nnc(n2c3ccccc3n1)c4ccccc4
Chemical ID:
7964047
Name [?]:
None
SMILES [?]:
COc1c2nnc(n2c3ccccc3n1)c4ccccc4
InChi [?]:
InChI=1/C16H12N4O/c1-21-16-15-19-18-14(11-7-3-2-4-8-11)20(15)13-10-6-5-9-12(13)17-16/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,19,18,20,12,11,17,21,13,10,16,14,9,7,4,3,15,6,5,8,2/E:(3,4)(7,8)/rA:21nCOCCNNCNCCCCCCNCCCCCC/rB:s1;s2;s3;d4;s5;d6;s4s7;s8;s9;d10;s11;d12;d9s13;d3s14;s7;s16;d17;s18;d19;d16s20;/rC:.4169,.8613,1.6462;.2141,-.2792,.8094;-.9912,-.7992,1.1419;-1.4876,-1.9928,.4573;-1.0094,-2.7664,-.4965;-1.8476,-3.7092,-.7528;-2.9105,-3.5927,.0225;-2.714,-2.5023,.8119;-3.4457,-1.875,1.8042;-4.6881,-2.368,2.1836;-5.4089,-1.7353,3.1742;-4.9022,-.6046,3.7981;-3.6743,-.1004,3.4372;-2.9271,-.7301,2.4332;-1.7126,-.2362,2.0821;-4.0923,-4.4803,.0305;-5.3678,-3.9511,-.1741;-6.4667,-4.7851,-.1654;-6.3067,-6.1432,.0455;-5.0453,-6.6741,.2489;-3.9374,-5.8521,.2369;

Chemical Details

Atom Count
Formula:C10H12BrNO
All Atoms:33
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:8.84398
Area:438.653
Solvation:-2.12233
Coulombic:-29.9617
Bond Count [?]
All:36
Single:27
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:276.293
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.46
LogP (Chemaxon):3.24

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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