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Chemical ID: 4605317
Chemical ID:
4605317
Name [?]:
None
SMILES [?]:
CCCCN(CCCC)c1ccc2c(c1)Oc3cc(c(cc3C24c5ccccc5C(=O)O4)Nc6ccccc6)C
InChi [?]:
InChI=1/C35H36N2O3/c1-4-6-19-37(20-7-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-9-8-10-14-25)23-30(32)35(29)28-16-12-11-15-27(28)34(38)40-35/h8-18,21-23,36H,4-7,19-20H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,9,40,2,8,3,7,37,36,38,27,26,35,39,28,25,11,12,4,6,18,15,21,19,34,10,29,24,13,22,20,17,14,30,23,33,5,31,16,32/E:(1,2)(4,5)(6,7)(9,10)(13,14)(19,20)/rA:40cCCCCNCCCCCCCCCCOCCCCCCCCCCCCCCOONCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;d11;s12;d13;d10s14;s14;s16;s17;d18;s19;d20;d17s21;s13s22;s23;s24;d25;s26;d27;d24s28;s29;d30;s23s30;s20;s33;s34;d35;s36;d37;d34s38;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C35H36N2O3 |
All Atoms: | 40 |
Heavy Atoms: | 40 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.9346 |
Area: | 781.032 |
Solvation: | -3.59124 |
Coulombic: | -49.8025 |
Bond Count [?]
All: | 45 |
Single: | 32 |
Double: | 13 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 532.672 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 8.99 |
LogP (Chemaxon): | 8.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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