Chemical ID: 5927093

CCOC(=O)C1CCN(CC1)C(=O)CCCSc2nc3c(c4ccccc4n3Cc5ccccc5)nn2
Chemical ID:
5927093
Name [?]:
None
SMILES [?]:
CCOC(=O)C1CCN(CC1)C(=O)CCCSc2nc3c(c4ccccc4n3Cc5ccccc5)nn2
InChi [?]:
InChI=1/C28H31N5O3S/c1-2-36-27(35)21-14-16-32(17-15-21)24(34)13-8-18-37-28-29-26-25(30-31-28)22-11-6-7-12-23(22)33(26)19-20-9-4-3-5-10-20/h3-7,9-12,21H,2,8,13-19H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,33,32,34,24,25,15,31,35,23,26,14,7,11,8,10,16,29,30,6,22,27,12,21,20,4,18,19,36,37,9,28,13,5,3,17/E:(4,5)(9,10)(14,15)(16,17)/rA:37nCCOCOCCCNCCCOCCCSCNCCCCCCCCNCCCCCCCNN/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s6s10;s9;d12;s12;s14;s15;s16;s17;s18;d19;s20;s21;s22;d23;s24;d25;d22s26;s20s27;s28;s29;s30;d31;s32;d33;d30s34;d21;d18s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H31N5O3S
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:15.7317
Area:799.944
Solvation:-4.26689
Coulombic:-54.5627
Bond Count [?]
All:41
Single:30
Double:11
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:517.644
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.98
LogP (Chemaxon):4.49

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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