Chemical ID: 6233821

CCC(c1ccccc1)C(=O)N=c2c(cc3c(n2CCOC)nc4ccccn4c3=O)C(=O)OCC
Chemical ID:
6233821
Name [?]:
None
SMILES [?]:
CCC(c1ccccc1)C(=O)N=c2c(cc3c(n2CCOC)nc4ccccn4c3=O)C(=O)OCC
InChi [?]:
InChI=1/C27H28N4O5/c1-4-19(18-11-7-6-8-12-18)25(32)29-24-21(27(34)36-5-2)17-20-23(31(24)15-16-35-3)28-22-13-9-10-14-30(22)26(20)33/h6-14,17,19H,4-5,15-16H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,36,22,2,35,7,6,8,26,27,5,9,25,28,19,20,15,4,3,16,14,24,17,13,10,30,32,23,12,29,18,11,31,33,21,34/E:(7,8)(11,12)/rA:36cCCCCCCCCCCONCCCCCNCCOCNCCCCCNCOCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s3;d10;s10;w12;s13;d14;s15;d16;s13s17;s18;s19;s20;s21;s17;d23;s24;d25;s26;d27;s24s28;s16s29;d30;s14;d32;s32;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H28N4O5
All Atoms:36
Heavy Atoms:36
Chiral Atoms:1
ZAP Information [?]
Total:12.0134
Area:665.548
Solvation:-4.62525
Coulombic:-73.2465
Bond Count [?]
All:39
Single:27
Double:12
Rotors:10
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:488.535
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.52
LogP (Chemaxon):3.89

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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