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Chemical ID: 4435098
Chemical ID:
4435098
Name [?]:
[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-(o-tolyl)methanone
SMILES [?]:
Cc1ccccc1C(=O)N2CCCN(CC2)C(=O)c3ccccc3C
InChi [?]:
InChI=1/C21H24N2O2/c1-16-8-3-5-10-18(16)20(24)22-12-7-13-23(15-14-22)21(25)19-11-6-4-9-17(19)2/h3-6,8-11H,7,12-15H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,4,22,5,21,12,3,23,6,20,11,13,16,15,2,24,7,19,8,17,10,14,9,18/E:(1,2)(3,4)(5,6)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/rA:25nCCCCCCCCONCCCNCCCOCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;s12;s13;s14;s10s15;s14;d17;s17;s19;d20;s21;d22;d19s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H24N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3007 |
Area: | 521.721 |
Solvation: | -2.74228 |
Coulombic: | -36.809 |
Bond Count [?]
All: | 27 |
Single: | 19 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 336.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.95 |
LogP (Chemaxon): | 3.01 |
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 |
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