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Chemical ID: 5873954
Chemical ID:
5873954
Name [?]:
1-(9-anthrylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-urea
SMILES [?]:
COc1ccc(cc1OC)CCN(Cc2c3ccccc3cc4c2cccc4)C(=O)Nc5cccc(c5)F
InChi [?]:
InChI=1/C32H29FN2O3/c1-37-30-15-14-22(18-31(30)38-2)16-17-35(32(36)34-26-11-7-10-25(33)20-26)21-29-27-12-5-3-8-23(27)19-24-9-4-6-13-28(24)29/h3-15,18-20H,16-17,21H2,1-2H3,(H,34,36)
InChi Info:
AuxInfo=1/1/N:1,10,19,27,18,26,34,20,28,35,33,17,25,5,4,11,12,7,22,37,14,6,21,23,36,32,16,24,15,3,8,29,38,31,13,30,2,9/E:(3,4)(5,6)(8,9)(12,13)(23,24)(27,28)/rA:38nCOCCCCCCOCCCNCCCCCCCCCCCCCCCCONCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s21;d22;d15s23;s24;d25;s26;s23d27;s13;d29;s29;s31;s32;d33;s34;d35;d32s36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H29FN2O3 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9588 |
Area: | 723.804 |
Solvation: | -7.13631 |
Coulombic: | -51.4619 |
Bond Count [?]
All: | 42 |
Single: | 28 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 508.583 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.89 |
LogP (Chemaxon): | 7.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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