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Chemical ID: 4582102
Chemical ID:
4582102
Name [?]:
None
SMILES [?]:
CN(C)CCCN1CC(=O)N2C(C1=O)Cc3c4ccccc4[nH]c3C2c5ccc(cc5)C(=O)OC
InChi [?]:
InChI=1/C27H30N4O4/c1-29(2)13-6-14-30-16-23(32)31-22(26(30)33)15-20-19-7-4-5-8-21(19)28-24(20)25(31)17-9-11-18(12-10-17)27(34)35-3/h4-5,7-12,22,25,28H,6,13-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,3,35,19,20,5,18,21,27,31,28,30,4,6,15,8,26,29,17,16,22,12,9,24,25,13,32,23,2,7,11,10,14,33,34/E:(1,2)(9,10)(11,12)/rA:35cCNCCCCNCCONCCOCCCCCCCCNCCCCCCCCCOOC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s9;s11;s7s12;d13;s12;s15;s16;s17;d18;s19;d20;d17s21;s22;d16s23;s11s24;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H30N4O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 12.9851 |
Area: | 702.562 |
Solvation: | -4.57898 |
Coulombic: | -70.1071 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 474.552 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.09 |
LogP (Chemaxon): | 1.88 |
Name Annotations
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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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