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Chemical ID: 7702639
Chemical ID:
7702639
Name [?]:
None
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2C=NNC(=O)c3ccc(cc3O)O)Br
InChi [?]:
InChI=1/C21H17BrN2O4/c22-16-6-9-20(28-13-14-4-2-1-3-5-14)15(10-16)12-23-24-21(27)18-8-7-17(25)11-19(18)26/h1-12,25-26H,13H2,(H,24,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,22,21,10,13,24,15,7,4,14,12,23,20,25,9,18,28,16,17,27,26,19,8/E:(2,3)(4,5)/rA:28nCCCCCCCOCCCCCCCNNCOCCCCCCOOBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;w15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s25;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H17BrN2O4 |
All Atoms: | 45 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 6.82129 |
Area: | 597.283 |
Solvation: | -8.11077 |
Coulombic: | -56.7125 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 7 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 6.03 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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