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Chemical ID: 5973482
Chemical ID:
5973482
Name [?]:
10-[[5-(4-benzhydrylpiperazin-1-yl)carbonyl-2-furyl]methyl]-7-oxa-10-azabicyclo[4.4.0]deca-2,4,11-trien-9-one
SMILES [?]:
c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)C(=O)c4ccc(o4)CN5c6ccccc6OCC5=O
InChi [?]:
InChI=1/C31H29N3O4/c35-29-22-37-27-14-8-7-13-26(27)34(29)21-25-15-16-28(38-25)31(36)33-19-17-32(18-20-33)30(23-9-3-1-4-10-23)24-11-5-2-6-12-24/h1-16,30H,17-22H2
InChi Info:
AuxInfo=1/0/N:1,11,2,6,10,12,31,32,3,5,9,13,30,33,24,23,15,19,16,18,27,36,4,8,25,29,34,22,37,7,20,14,17,28,38,21,35,26/E:(1,2)(3,4,5,6)(9,10,11,12)(17,18)(19,20)(23,24)/rA:38nCCCCCCCCCCCCCNCCNCCCOCCCCOCNCCCCCCOCCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s7;s14;s15;s16;s17;s14s18;s17;d20;s20;d22;s23;d24;s22s25;s25;s27;s28;s29;d30;s31;d32;d29s33;s34;s35;s28s36;d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H29N3O4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.314 |
Area: | 733.999 |
Solvation: | -5.03598 |
Coulombic: | -59.558 |
Bond Count [?]
All: | 43 |
Single: | 30 |
Double: | 13 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 507.58 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.69 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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