Chemical ID: 5927174

CCOC(=O)C1CCN(CC1)C(=O)CCCSc2nc3c(c4ccccc4n3Cc5ccccc5C)nn2
Chemical ID:
5927174
Name [?]:
None
SMILES [?]:
CCOC(=O)C1CCN(CC1)C(=O)CCCSc2nc3c(c4ccccc4n3Cc5ccccc5C)nn2
InChi [?]:
InChI=1/C29H33N5O3S/c1-3-37-28(36)21-14-16-33(17-15-21)25(35)13-8-18-38-29-30-27-26(31-32-29)23-11-6-7-12-24(23)34(27)19-22-10-5-4-9-20(22)2/h4-7,9-12,21H,3,8,13-19H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,2,33,32,24,25,15,34,31,23,26,14,7,11,8,10,16,29,35,6,30,22,27,12,21,20,4,18,19,37,38,9,28,13,5,3,17/E:(14,15)(16,17)/rA:38nCCOCOCCCNCCCOCCCSCNCCCCCCCCNCCCCCCCCNN/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;s35;d21;d18s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H33N5O3S
All Atoms:38
Heavy Atoms:38
Chiral Atoms:0
ZAP Information [?]
Total:15.7877
Area:800.572
Solvation:-4.22663
Coulombic:-54.3674
Bond Count [?]
All:42
Single:31
Double:11
Rotors:11
Chiral:0
Rigid Segments:8
Chemical Properties
Molecular Weight:531.67
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.42
LogP (Chemaxon):4.96

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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