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Chemical ID: 4560334
Chemical ID:
4560334
Name [?]:
None
SMILES [?]:
CC1c2cc(c(cc2CCN1Cc3cc(ccc3OC)C4c5c(c6ccccc6[nH]5)CCN4)OC)OC
InChi [?]:
InChI=1/C31H35N3O3/c1-19-25-17-29(37-4)28(36-3)16-20(25)12-14-34(19)18-22-15-21(9-10-27(22)35-2)30-31-24(11-13-32-30)23-7-5-6-8-26(23)33-31/h5-10,15-17,19,30,32-33H,11-14,18H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,35,37,26,27,25,28,16,17,31,9,32,10,14,7,4,12,2,8,15,13,24,23,3,29,18,6,5,21,22,33,30,11,19,34,36/rA:37cCCCCCCCCCCNCCCCCCCOCCCCCCCCCCNCCNOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s2s10;s11;s12;s13;d14;s15;d16;d13s17;s18;s19;s15;s21;d22;s23;s24;d25;s26;d27;d24s28;s22s29;s23;s31;s21s32;s6;s34;s5;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H35N3O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 3 |
ZAP Information [?]
Total: | 10.8322 |
Area: | 734.3 |
Solvation: | -7.52526 |
Coulombic: | -46.9567 |
Bond Count [?]
All: | 42 |
Single: | 32 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 497.628 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.87 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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